(3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol

C15H24O3 — CID 139591297

IUPAC(3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol
SMILESCc1ccc([C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)cc1
InChIInChI=1S/C15H24O3/c1-10-5-7-12(8-6-10)11(2)9-13(16)14(17)15(3,4)18/h5-8,11,13-14,16-18H,9H2,1-4H3/t11-,13-,14+/m0/s1
InChIKeyCZIDXXBIQWCKQN-FPMFFAJLSA-N
MW252.35 g/mol
LogP1.98
Rot. Bonds5

About (3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol

(3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol (PubChem CID 139591297) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol.

Molecular Properties

Compound Name(3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol
PubChem CID139591297
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol
SMILESCc1ccc([C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)cc1
InChIInChI=1S/C15H24O3/c1-10-5-7-12(8-6-10)11(2)9-13(16)14(17)15(3,4)18/h5-8,11,13-14,16-18H,9H2,1-4H3/t11-,13-,14+/m0/s1
InChIKeyCZIDXXBIQWCKQN-FPMFFAJLSA-N
XLogP1.98
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 62661
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Dimethyl phenylbutanol
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2-Methyl-4-phenyl-1-pentanol
CID 3021997
2-Benzylheptan-1-ol
CID 64916
Benzeneethanol, 4-(1-methylethyl)-
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Bisacumol
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p-Cymen-9-ol
CID 95376
1-(4-Isobutylphenyl)ethanol
CID 181654

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol?
The IUPAC name of (3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol (CID 139591297) is (3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol.
What is the SMILES notation for (3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol?
The canonical SMILES for (3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol is Cc1ccc([C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)cc1.
What is the InChIKey of (3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol?
The InChIKey is CZIDXXBIQWCKQN-FPMFFAJLSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-5-7-12(8-6-10)11(2)9-13(16)14(17)15(3,4)18/h5-8,11,13-14,16-18H,9H2,1-4H3/t11-,13-,14+/m0/s1.
What are the key properties of (3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol?
(3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol has a molecular weight of 252.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol is sourced from PubChem (CID 139591297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).