6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one

C27H36O5 — CID 54749873

IUPAC6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one
SMILESCc1c(O)cc(/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O)oc1=O
InChIInChI=1S/C27H36O5/c1-20(26(30)21(2)23(4)28)17-15-13-11-9-7-5-6-8-10-12-14-16-18-24-19-25(29)22(3)27(31)32-24/h5-6,8,10-21,23,26,28-30H,7,9H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t20-,21-,23-,26+/m0/s1
InChIKeyOJAGNZOXFASKTF-TXFWVHIUSA-N
MW440.58 g/mol
LogP5.24
Rot. Bonds12

About 6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one

6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one (PubChem CID 54749873) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is 6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one
PubChem CID54749873
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one
SMILESCc1c(O)cc(/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O)oc1=O
InChIInChI=1S/C27H36O5/c1-20(26(30)21(2)23(4)28)17-15-13-11-9-7-5-6-8-10-12-14-16-18-24-19-25(29)22(3)27(31)32-24/h5-6,8,10-21,23,26,28-30H,7,9H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t20-,21-,23-,26+/m0/s1
InChIKeyOJAGNZOXFASKTF-TXFWVHIUSA-N
XLogP5.24
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-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,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one?
The IUPAC name of 6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one (CID 54749873) is 6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one is Cc1c(O)cc(/C=C/C=C/C=C/C=C/CC/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,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one?
The InChIKey is OJAGNZOXFASKTF-TXFWVHIUSA-N. The full InChI is InChI=1S/C27H36O5/c1-20(26(30)21(2)23(4)28)17-15-13-11-9-7-5-6-8-10-12-14-16-18-24-19-25(29)22(3)27(31)32-24/h5-6,8,10-21,23,26,28-30H,7,9H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t20-,21-,23-,26+/m0/s1.
What are the key properties of 6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one?
6-[(1E,3E,5E,7E,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one has a molecular weight of 440.58 g/mol, XLogP of 5.24, 12 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,11E,13E,15S,16R,17S,18S)-16,18-dihydroxy-15,17-dimethylnonadeca-1,3,5,7,11,13-hexaenyl]-4-hydroxy-3-methylpyran-2-one is sourced from PubChem (CID 54749873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).