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| CAS No.: | 548-29-8 |
|---|---|
| Name: | (+)-ISOLARICIRESINOL |
| Molecular Structure: | |
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| Formula: | C20H24O6 |
| Molecular Weight: | 360.407 |
| Synonyms: | 2,3-Naphthalenedimethanol,1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-, [1S-(1a,2b,3a)]- (8CI);Isolariciresinol (6CI);(+)-Cyclolariciresinol;(+)-Isolariciresinol;Cyclolariciresinol;Isolariciresinol, (+)-;α-Conidendryl alcohol;(6R,7R,8S)-8-(4-hydroxy-3-Methoxy-phenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol; |
| Density: | 1.275±0.06 g/cm3(Predicted) |
| Melting Point: | 112 °C |
| Boiling Point: | 584.1±50.0 °C(Predicted) |
| PSA: | 99.38000 |
| LogP: | 2.02000 |
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- Total:37 Page 1 of 1 1
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Specification
The 2,3-Naphthalenedimethanol,1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-,(1S,2R,3R)-, with the CAS registry number 548-29-8, is also known as (+)-Isolariciresinol. It belongs to the product category of Miscellaneous Natural Products. This chemical's molecular formula is C20H24O6 and molecular weight is 360.4. What's more, its IUPAC Name is (6R,7R,8S)-8-(4-Hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol.
Physical properties of 2,3-Naphthalenedimethanol,1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-,(1S,2R,3R)- are: (1)XLogP3-AA: 2; (2)H-Bond Donor: 4; (3)H-Bond Acceptor: 6; (4)Rotatable Bond Count: 5; (5)Tautomer Count: 203; (6)Exact Mass: 360.157289; (7)MonoIsotopic Mass: 360.157289; (8)Topological Polar Surface Area: 99.4; (9)Heavy Atom Count: 26; (10)Formal Charge: 0; (11)Complexity: 446; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 3; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1; (18)Feature 3D Acceptor Count: 4; (19)Feature 3D Donor Count: 4; (20)Feature 3D Ring Count: 3; (21)Effective Rotor Count: 5.8; (22)Conformer Sampling RMSD: 0.8; (23)CID Conformer Count: 22.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O
(2)InChI: InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1
(3)InChIKey: OGFXBIXJCWAUCH-KPHUOKFYSA-N