6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one

C23H30O5 — CID 54749870

IUPAC6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one
SMILESCc1c(O)cc(/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O)oc1=O
InChIInChI=1S/C23H30O5/c1-16(22(26)17(2)19(4)24)13-11-9-7-5-6-8-10-12-14-20-15-21(25)18(3)23(27)28-20/h5-17,19,22,24-26H,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+/t16-,17-,19-,22+/m0/s1
InChIKeyBIMAHAXTQWUXRI-YLWVPPBSSA-N
MW386.49 g/mol
LogP3.91
Rot. Bonds9

About 6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one

6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one (PubChem CID 54749870) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one
PubChem CID54749870
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one
SMILESCc1c(O)cc(/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O)oc1=O
InChIInChI=1S/C23H30O5/c1-16(22(26)17(2)19(4)24)13-11-9-7-5-6-8-10-12-14-20-15-21(25)18(3)23(27)28-20/h5-17,19,22,24-26H,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+/t16-,17-,19-,22+/m0/s1
InChIKeyBIMAHAXTQWUXRI-YLWVPPBSSA-N
XLogP3.91
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one?
The IUPAC name of 6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one (CID 54749870) is 6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one is Cc1c(O)cc(/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O)oc1=O.
What is the InChIKey of 6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one?
The InChIKey is BIMAHAXTQWUXRI-YLWVPPBSSA-N. The full InChI is InChI=1S/C23H30O5/c1-16(22(26)17(2)19(4)24)13-11-9-7-5-6-8-10-12-14-20-15-21(25)18(3)23(27)28-20/h5-17,19,22,24-26H,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+/t16-,17-,19-,22+/m0/s1.
What are the key properties of 6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one?
6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one has a molecular weight of 386.49 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E,5E,7E,9E,11S,12R,13S,14S)-12,14-dihydroxy-11,13-dimethylpentadeca-1,3,5,7,9-pentaenyl]-4-hydroxy-3-methylpyran-2-one is sourced from PubChem (CID 54749870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).