(2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol

C32H50O6 — CID 141459775

IUPAC(2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol
SMILESCCCCc1ccc(CC(C)CC(Cc2ccc(CCCC)cc2)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C32H50O6/c1-4-6-8-23-10-14-25(15-11-23)18-22(3)19-27(20-26-16-12-24(13-17-26)9-7-5-2)29(35)31(37)32(38)30(36)28(34)21-33/h10-17,22,27-38H,4-9,18-21H2,1-3H3/t22?,27?,28-,29?,30+,31+,32-/m0/s1
InChIKeyDCFAZZXGRLZVKT-YSLKTMGLSA-N
MW530.75 g/mol
LogP3.60
Rot. Bonds18

About (2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol (PubChem CID 141459775) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is (2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol
PubChem CID141459775
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name(2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol
SMILESCCCCc1ccc(CC(C)CC(Cc2ccc(CCCC)cc2)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C32H50O6/c1-4-6-8-23-10-14-25(15-11-23)18-22(3)19-27(20-26-16-12-24(13-17-26)9-7-5-2)29(35)31(37)32(38)30(36)28(34)21-33/h10-17,22,27-38H,4-9,18-21H2,1-3H3/t22?,27?,28-,29?,30+,31+,32-/m0/s1
InChIKeyDCFAZZXGRLZVKT-YSLKTMGLSA-N
XLogP3.60
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 53.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 141460159
(2S,3R,4R,5R)-10-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol
CID 141459539
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(2S,3R,4R,5R)-10-(2,3-dimethoxyphenyl)-7-[(2,3-dimethoxyphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol
CID 141459582
(2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol
CID 141459816
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CID 66563404
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
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CID 57045392
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CID 67859464
1-(4-butylphenyl)butan-1-ol
CID 61088483

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol (CID 141459775) is (2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol is CCCCc1ccc(CC(C)CC(Cc2ccc(CCCC)cc2)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1.
What is the InChIKey of (2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol?
The InChIKey is DCFAZZXGRLZVKT-YSLKTMGLSA-N. The full InChI is InChI=1S/C32H50O6/c1-4-6-8-23-10-14-25(15-11-23)18-22(3)19-27(20-26-16-12-24(13-17-26)9-7-5-2)29(35)31(37)32(38)30(36)28(34)21-33/h10-17,22,27-38H,4-9,18-21H2,1-3H3/t22?,27?,28-,29?,30+,31+,32-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-10-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol has a molecular weight of 530.75 g/mol, XLogP of 3.60, 18 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-(4-butylphenyl)-7-[(4-butylphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).