4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid

C15H22O5 — CID 38351317

IUPAC4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid
SMILESC[C@H](CO)CCC[C@](C)(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)/t10-,15-/m0/s1
InChIKeyISHXRANDGDVGJS-BONVTDFDSA-N
MW282.34 g/mol
LogP2.10
Rot. Bonds7

About 4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid

4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid (PubChem CID 38351317) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid
PubChem CID38351317
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid
SMILESC[C@H](CO)CCC[C@](C)(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)/t10-,15-/m0/s1
InChIKeyISHXRANDGDVGJS-BONVTDFDSA-N
XLogP2.10
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid (CID 38351317) is 4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid is C[C@H](CO)CCC[C@](C)(O)c1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid?
The InChIKey is ISHXRANDGDVGJS-BONVTDFDSA-N. The full InChI is InChI=1S/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)/t10-,15-/m0/s1.
What are the key properties of 4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid?
4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid is sourced from PubChem (CID 38351317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).