(2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol

C27H40O6 — CID 141459698

IUPAC(2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol
SMILESCCCC(O)(Cc1ccc(C)c(C)c1)[C@@H](O)[C@@](O)(Cc1ccc(C)c(C)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C27H40O6/c1-6-11-26(32,14-21-9-7-17(2)19(4)12-21)25(31)27(33,24(30)23(29)16-28)15-22-10-8-18(3)20(5)13-22/h7-10,12-13,23-25,28-33H,6,11,14-16H2,1-5H3/t23-,24+,25+,26?,27+/m0/s1
InChIKeyHWTXGSNOLJRWLS-XZDDKTJVSA-N
MW460.61 g/mol
LogP2.04
Rot. Bonds11

About (2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol (PubChem CID 141459698) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol
PubChem CID141459698
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol
SMILESCCCC(O)(Cc1ccc(C)c(C)c1)[C@@H](O)[C@@](O)(Cc1ccc(C)c(C)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C27H40O6/c1-6-11-26(32,14-21-9-7-17(2)19(4)12-21)25(31)27(33,24(30)23(29)16-28)15-22-10-8-18(3)20(5)13-22/h7-10,12-13,23-25,28-33H,6,11,14-16H2,1-5H3/t23-,24+,25+,26?,27+/m0/s1
InChIKeyHWTXGSNOLJRWLS-XZDDKTJVSA-N
XLogP2.04
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 52.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

(2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol
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(2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol
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CID 157353786
2-[[(3,4-dimethylphenyl)methylamino]methyl]butan-1-ol
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CID 55163673
1,2-dimethyl-4-octylbenzene
CID 14044616
4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene
CID 126515390

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol (CID 141459698) is (2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol is CCCC(O)(Cc1ccc(C)c(C)c1)[C@@H](O)[C@@](O)(Cc1ccc(C)c(C)c1)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol?
The InChIKey is HWTXGSNOLJRWLS-XZDDKTJVSA-N. The full InChI is InChI=1S/C27H40O6/c1-6-11-26(32,14-21-9-7-17(2)19(4)12-21)25(31)27(33,24(30)23(29)16-28)15-22-10-8-18(3)20(5)13-22/h7-10,12-13,23-25,28-33H,6,11,14-16H2,1-5H3/t23-,24+,25+,26?,27+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol has a molecular weight of 460.61 g/mol, XLogP of 2.04, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).