4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid

C24H32O6 — CID 57379059

IUPAC4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid
SMILESC/C(=C\Cc1cc(C(=O)O)ccc1O)CC/C=C(\C)CC[C@H](O)[C@@]1(C)CCC(=O)O1
InChIInChI=1S/C24H32O6/c1-16(7-9-18-15-19(23(28)29)10-11-20(18)25)5-4-6-17(2)8-12-21(26)24(3)14-13-22(27)30-24/h6-7,10-11,15,21,25-26H,4-5,8-9,12-14H2,1-3H3,(H,28,29)/b16-7+,17-6+/t21-,24+/m0/s1
InChIKeyYRNRZLZDGLUALE-GWGVGFAESA-N
MW416.51 g/mol
LogP4.54
Rot. Bonds10

About 4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid

4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid (PubChem CID 57379059) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid
PubChem CID57379059
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid
SMILESC/C(=C\Cc1cc(C(=O)O)ccc1O)CC/C=C(\C)CC[C@H](O)[C@@]1(C)CCC(=O)O1
InChIInChI=1S/C24H32O6/c1-16(7-9-18-15-19(23(28)29)10-11-20(18)25)5-4-6-17(2)8-12-21(26)24(3)14-13-22(27)30-24/h6-7,10-11,15,21,25-26H,4-5,8-9,12-14H2,1-3H3,(H,28,29)/b16-7+,17-6+/t21-,24+/m0/s1
InChIKeyYRNRZLZDGLUALE-GWGVGFAESA-N
XLogP4.54
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic 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-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid?
The IUPAC name of 4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid (CID 57379059) is 4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid is C/C(=C\Cc1cc(C(=O)O)ccc1O)CC/C=C(\C)CC[C@H](O)[C@@]1(C)CCC(=O)O1.
What is the InChIKey of 4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid?
The InChIKey is YRNRZLZDGLUALE-GWGVGFAESA-N. The full InChI is InChI=1S/C24H32O6/c1-16(7-9-18-15-19(23(28)29)10-11-20(18)25)5-4-6-17(2)8-12-21(26)24(3)14-13-22(27)30-24/h6-7,10-11,15,21,25-26H,4-5,8-9,12-14H2,1-3H3,(H,28,29)/b16-7+,17-6+/t21-,24+/m0/s1.
What are the key properties of 4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid?
4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid has a molecular weight of 416.51 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid is sourced from PubChem (CID 57379059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).