(12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid

C17H28O6 — CID 146682716

IUPAC(12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid
SMILESCC(=CC(=O)O)C=C(C)CCCCCC[C@H](O)C(CO)C(=O)O
InChIInChI=1S/C17H28O6/c1-12(9-13(2)10-16(20)21)7-5-3-4-6-8-15(19)14(11-18)17(22)23/h9-10,14-15,18-19H,3-8,11H2,1-2H3,(H,20,21)(H,22,23)/t14?,15-/m0/s1
InChIKeyOEBUJDRTQIBBBJ-LOACHALJSA-N
MW328.41 g/mol
LogP2.36
Rot. Bonds12

About (12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid

(12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid (PubChem CID 146682716) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is (12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid.

Molecular Properties

Compound Name(12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid
PubChem CID146682716
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name(12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid
SMILESCC(=CC(=O)O)C=C(C)CCCCCC[C@H](O)C(CO)C(=O)O
InChIInChI=1S/C17H28O6/c1-12(9-13(2)10-16(20)21)7-5-3-4-6-8-15(19)14(11-18)17(22)23/h9-10,14-15,18-19H,3-8,11H2,1-2H3,(H,20,21)(H,22,23)/t14?,15-/m0/s1
InChIKeyOEBUJDRTQIBBBJ-LOACHALJSA-N
XLogP2.36
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Pgb1
CID 5280388
2-(3-Carboxypropionyl)-6-hydroxy-cyclohexa-2,4-diene carboxylic acid
CID 5287432
Hymeglusin
CID 6440895
Prostaglandin C1
CID 5280715
CID 87934518
CID 87934518
(2R,3S)-2,3-dihydroxy-2,3-dihydro-p-cumate
CID 9543088
(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 25246102
(7r,12r,13r)-13-Formyl-12,14-Dihydroxy-3,5,7-Trimethyltetradeca-2,4-Dienoic Acid
CID 137349305
Woodylide A
CID 71720654
CID 146682714
CID 146682714
Strasseriolide B
CID 156582944
Striatisporin A
CID 11357243

Frequently Asked Questions

What is the IUPAC name of (12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid?
The IUPAC name of (12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid (CID 146682716) is (12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid.
What is the SMILES notation for (12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid?
The canonical SMILES for (12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid is CC(=CC(=O)O)C=C(C)CCCCCC[C@H](O)C(CO)C(=O)O.
What is the InChIKey of (12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid?
The InChIKey is OEBUJDRTQIBBBJ-LOACHALJSA-N. The full InChI is InChI=1S/C17H28O6/c1-12(9-13(2)10-16(20)21)7-5-3-4-6-8-15(19)14(11-18)17(22)23/h9-10,14-15,18-19H,3-8,11H2,1-2H3,(H,20,21)(H,22,23)/t14?,15-/m0/s1.
What are the key properties of (12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid?
(12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid has a molecular weight of 328.41 g/mol, XLogP of 2.36, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid is sourced from PubChem (CID 146682716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).