(2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol

C14H22O4 — CID 10332541

IUPAC(2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol
SMILESCc1ccc([C@](C)(O)CC[C@@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C14H22O4/c1-10-3-5-11(6-4-10)14(2,18)8-7-12(16)13(17)9-15/h3-6,12-13,15-18H,7-9H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyULSOQSMCXGTLSD-HZSPNIEDSA-N
MW254.33 g/mol
LogP0.70
Rot. Bonds6

About (2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol

(2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol (PubChem CID 10332541) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol.

Molecular Properties

Compound Name(2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol
PubChem CID10332541
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol
SMILESCc1ccc([C@](C)(O)CC[C@@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C14H22O4/c1-10-3-5-11(6-4-10)14(2,18)8-7-12(16)13(17)9-15/h3-6,12-13,15-18H,7-9H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyULSOQSMCXGTLSD-HZSPNIEDSA-N
XLogP0.70
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol?
The IUPAC name of (2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol (CID 10332541) is (2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol.
What is the SMILES notation for (2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol?
The canonical SMILES for (2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol is Cc1ccc([C@](C)(O)CC[C@@H](O)[C@@H](O)CO)cc1.
What is the InChIKey of (2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol?
The InChIKey is ULSOQSMCXGTLSD-HZSPNIEDSA-N. The full InChI is InChI=1S/C14H22O4/c1-10-3-5-11(6-4-10)14(2,18)8-7-12(16)13(17)9-15/h3-6,12-13,15-18H,7-9H2,1-2H3/t12-,13+,14-/m1/s1.
What are the key properties of (2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol?
(2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol has a molecular weight of 254.33 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R)-6-(4-methylphenyl)heptane-1,2,3,6-tetrol is sourced from PubChem (CID 10332541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).