13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid

C24H30O5 — CID 146682297

IUPAC13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid
SMILESCC(=CC(=O)O)C=C(C)C=C(C)C=CC=CC=C(C)[C@@H]1OC(=O)C(C)=C(O)[C@H]1C
InChIInChI=1S/C24H30O5/c1-15(12-16(2)13-17(3)14-21(25)26)10-8-7-9-11-18(4)23-19(5)22(27)20(6)24(28)29-23/h7-14,19,23,27H,1-6H3,(H,25,26)/t19-,23+/m1/s1
InChIKeyPZEYJJNSSWZZBI-XXBNENTESA-N
MW398.50 g/mol
LogP5.36
Rot. Bonds7

About 13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid

13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid (PubChem CID 146682297) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid.

Molecular Properties

Compound Name13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid
PubChem CID146682297
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid
SMILESCC(=CC(=O)O)C=C(C)C=C(C)C=CC=CC=C(C)[C@@H]1OC(=O)C(C)=C(O)[C@H]1C
InChIInChI=1S/C24H30O5/c1-15(12-16(2)13-17(3)14-21(25)26)10-8-7-9-11-18(4)23-19(5)22(27)20(6)24(28)29-23/h7-14,19,23,27H,1-6H3,(H,25,26)/t19-,23+/m1/s1
InChIKeyPZEYJJNSSWZZBI-XXBNENTESA-N
XLogP5.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid?
The IUPAC name of 13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid (CID 146682297) is 13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid.
What is the SMILES notation for 13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid?
The canonical SMILES for 13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid is CC(=CC(=O)O)C=C(C)C=C(C)C=CC=CC=C(C)[C@@H]1OC(=O)C(C)=C(O)[C@H]1C.
What is the InChIKey of 13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid?
The InChIKey is PZEYJJNSSWZZBI-XXBNENTESA-N. The full InChI is InChI=1S/C24H30O5/c1-15(12-16(2)13-17(3)14-21(25)26)10-8-7-9-11-18(4)23-19(5)22(27)20(6)24(28)29-23/h7-14,19,23,27H,1-6H3,(H,25,26)/t19-,23+/m1/s1.
What are the key properties of 13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid?
13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid has a molecular weight of 398.50 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid is sourced from PubChem (CID 146682297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).