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

C27H36O6 — CID 141460111

IUPAC(2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
SMILESCCc1ccccc1CC=C=C(Cc1ccccc1CC)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C27H36O6/c1-3-18-10-5-7-12-20(18)14-9-15-22(16-21-13-8-6-11-19(21)4-2)24(30)26(32)27(33)25(31)23(29)17-28/h5-13,23-33H,3-4,14,16-17H2,1-2H3/t15?,23-,24?,25+,26+,27-/m0/s1
InChIKeyQQXQEFMOHOSVKU-FGIWTFSBSA-N
MW456.58 g/mol
LogP1.47
Rot. Bonds12

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

(2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol (PubChem CID 141460111) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is (2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
PubChem CID141460111
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name(2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
SMILESCCc1ccccc1CC=C=C(Cc1ccccc1CC)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C27H36O6/c1-3-18-10-5-7-12-20(18)14-9-15-22(16-21-13-8-6-11-19(21)4-2)24(30)26(32)27(33)25(31)23(29)17-28/h5-13,23-33H,3-4,14,16-17H2,1-2H3/t15?,23-,24?,25+,26+,27-/m0/s1
InChIKeyQQXQEFMOHOSVKU-FGIWTFSBSA-N
XLogP1.47
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 51.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol (CID 141460111) is (2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol is CCc1ccccc1CC=C=C(Cc1ccccc1CC)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The InChIKey is QQXQEFMOHOSVKU-FGIWTFSBSA-N. The full InChI is InChI=1S/C27H36O6/c1-3-18-10-5-7-12-20(18)14-9-15-22(16-21-13-8-6-11-19(21)4-2)24(30)26(32)27(33)25(31)23(29)17-28/h5-13,23-33H,3-4,14,16-17H2,1-2H3/t15?,23-,24?,25+,26+,27-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol has a molecular weight of 456.58 g/mol, XLogP of 1.47, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141460111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).