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

C15H22O5 — CID 95790141

IUPAC4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid
SMILESCC(C)CC[C@H](O)[C@@](C)(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C15H22O5/c1-9(2)4-7-13(17)15(3,20)11-6-5-10(14(18)19)8-12(11)16/h5-6,8-9,13,16-17,20H,4,7H2,1-3H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyBEKGPVBOKXOKDT-ZFWWWQNUSA-N
MW282.34 g/mol
LogP2.10
Rot. Bonds6

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

4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid (PubChem CID 95790141) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid
PubChem CID95790141
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid
SMILESCC(C)CC[C@H](O)[C@@](C)(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C15H22O5/c1-9(2)4-7-13(17)15(3,20)11-6-5-10(14(18)19)8-12(11)16/h5-6,8-9,13,16-17,20H,4,7H2,1-3H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyBEKGPVBOKXOKDT-ZFWWWQNUSA-N
XLogP2.10
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
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

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Related Compounds

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CID 159794787
4-[(2R)-2-carboxy-2-hydroxyethyl]-3-hydroxybenzoic acid
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CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
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4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
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4-hydroxy-3-(1-hydroxypentyl)benzoic acid
CID 10466191
3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276123
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CID 171270233

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid (CID 95790141) is 4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid is CC(C)CC[C@H](O)[C@@](C)(O)c1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid?
The InChIKey is BEKGPVBOKXOKDT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H22O5/c1-9(2)4-7-13(17)15(3,20)11-6-5-10(14(18)19)8-12(11)16/h5-6,8-9,13,16-17,20H,4,7H2,1-3H3,(H,18,19)/t13-,15-/m0/s1.
What are the key properties of 4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid?
4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid is sourced from PubChem (CID 95790141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).