13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid

C25H32O5 — CID 146682298

IUPAC13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-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)C1(C)C
InChIInChI=1S/C25H32O5/c1-16(13-17(2)14-18(3)15-21(26)27)11-9-8-10-12-19(4)23-25(6,7)22(28)20(5)24(29)30-23/h8-15,23,28H,1-7H3,(H,26,27)/t23-/m0/s1
InChIKeyKMLFNHCEOOZYJG-QHCPKHFHSA-N
MW412.53 g/mol
LogP5.75
Rot. Bonds7

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

13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid (PubChem CID 146682298) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid.

Molecular Properties

Compound Name13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid
PubChem CID146682298
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-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)C1(C)C
InChIInChI=1S/C25H32O5/c1-16(13-17(2)14-18(3)15-21(26)27)11-9-8-10-12-19(4)23-25(6,7)22(28)20(5)24(29)30-23/h8-15,23,28H,1-7H3,(H,26,27)/t23-/m0/s1
InChIKeyKMLFNHCEOOZYJG-QHCPKHFHSA-N
XLogP5.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.75
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-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid?
The IUPAC name of 13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid (CID 146682298) is 13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid.
What is the SMILES notation for 13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid?
The canonical SMILES for 13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-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)C1(C)C.
What is the InChIKey of 13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid?
The InChIKey is KMLFNHCEOOZYJG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32O5/c1-16(13-17(2)14-18(3)15-21(26)27)11-9-8-10-12-19(4)23-25(6,7)22(28)20(5)24(29)30-23/h8-15,23,28H,1-7H3,(H,26,27)/t23-/m0/s1.
What are the key properties of 13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid?
13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid has a molecular weight of 412.53 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid is sourced from PubChem (CID 146682298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).