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

C27H36O6 — CID 141459732

IUPAC(2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
SMILESCc1ccc(CC=C=C(Cc2ccc(C)cc2C)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c(C)c1
InChIInChI=1S/C27H36O6/c1-16-8-10-20(18(3)12-16)6-5-7-22(14-21-11-9-17(2)13-19(21)4)24(30)26(32)27(33)25(31)23(29)15-28/h5,8-13,23-33H,6,14-15H2,1-4H3/t7?,23-,24?,25+,26+,27-/m0/s1
InChIKeyXCFSAJYAZBSQRB-FMGGLFKDSA-N
MW456.58 g/mol
LogP1.58
Rot. Bonds10

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

(2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol (PubChem CID 141459732) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is (2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
PubChem CID141459732
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name(2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
SMILESCc1ccc(CC=C=C(Cc2ccc(C)cc2C)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c(C)c1
InChIInChI=1S/C27H36O6/c1-16-8-10-20(18(3)12-16)6-5-7-22(14-21-11-9-17(2)13-19(21)4)24(30)26(32)27(33)25(31)23(29)15-28/h5,8-13,23-33H,6,14-15H2,1-4H3/t7?,23-,24?,25+,26+,27-/m0/s1
InChIKeyXCFSAJYAZBSQRB-FMGGLFKDSA-N
XLogP1.58
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5R)-10-(2-ethylphenyl)-7-[(2-ethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
CID 141460111
(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
(2S,3R,4R,5R)-10-(2,4-difluorophenyl)-7-[(2,4-difluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
CID 141460096
(2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
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
(Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 141130875
7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 77160649
(3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 54188354
(Z,2S,3R,4R,5R)-7-(3,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 140610438
(2R,3R,4R)-5-(2,4-dimethylanilino)pentane-1,2,3,4-tetrol
CID 70539153
(Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid
CID 58652597
2,4-dimethyl-1-(3-methyl-2-methylidenebut-3-enyl)benzene
CID 143489955

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol (CID 141459732) is (2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)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-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol is Cc1ccc(CC=C=C(Cc2ccc(C)cc2C)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c(C)c1.
What is the InChIKey of (2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The InChIKey is XCFSAJYAZBSQRB-FMGGLFKDSA-N. The full InChI is InChI=1S/C27H36O6/c1-16-8-10-20(18(3)12-16)6-5-7-22(14-21-11-9-17(2)13-19(21)4)24(30)26(32)27(33)25(31)23(29)15-28/h5,8-13,23-33H,6,14-15H2,1-4H3/t7?,23-,24?,25+,26+,27-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol has a molecular weight of 456.58 g/mol, XLogP of 1.58, 10 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-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).