(2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol

C27H36O10 — CID 141459963

IUPAC(2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
SMILESCOc1ccc(CC=C=C(Cc2ccc(OC)cc2OC)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c(OC)c1
InChIInChI=1S/C27H36O10/c1-34-19-10-8-16(22(13-19)36-3)6-5-7-18(12-17-9-11-20(35-2)14-23(17)37-4)24(30)26(32)27(33)25(31)21(29)15-28/h5,8-11,13-14,21,24-33H,6,12,15H2,1-4H3/t7?,21-,24?,25+,26+,27-/m0/s1
InChIKeyQFRSQENECCXRNM-NAJYDFOASA-N
MW520.58 g/mol
LogP0.38
Rot. Bonds14

About (2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol (PubChem CID 141459963) has the molecular formula C27H36O10 and a molecular weight of 520.58 g/mol. Its IUPAC name is (2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
PubChem CID141459963
Molecular FormulaC27H36O10
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name(2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
SMILESCOc1ccc(CC=C=C(Cc2ccc(OC)cc2OC)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c(OC)c1
InChIInChI=1S/C27H36O10/c1-34-19-10-8-16(22(13-19)36-3)6-5-7-18(12-17-9-11-20(35-2)14-23(17)37-4)24(30)26(32)27(33)25(31)21(29)15-28/h5,8-11,13-14,21,24-33H,6,12,15H2,1-4H3/t7?,21-,24?,25+,26+,27-/m0/s1
InChIKeyQFRSQENECCXRNM-NAJYDFOASA-N
XLogP0.38
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 50.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

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CID 141460011
(2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
CID 141459529
(2R)-1-(2,4-dimethoxyphenyl)propan-2-ol
CID 75406786
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2-[(2,4-dimethoxyphenyl)methyl]-2-methylpropane-1,3-diol
CID 94687748
(2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol
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2-(2,4-dimethoxyphenyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol (CID 141459963) is (2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol is COc1ccc(CC=C=C(Cc2ccc(OC)cc2OC)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c(OC)c1.
What is the InChIKey of (2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The InChIKey is QFRSQENECCXRNM-NAJYDFOASA-N. The full InChI is InChI=1S/C27H36O10/c1-34-19-10-8-16(22(13-19)36-3)6-5-7-18(12-17-9-11-20(35-2)14-23(17)37-4)24(30)26(32)27(33)25(31)21(29)15-28/h5,8-11,13-14,21,24-33H,6,12,15H2,1-4H3/t7?,21-,24?,25+,26+,27-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol has a molecular weight of 520.58 g/mol, XLogP of 0.38, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).