(5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one

C22H32O4 — CID 11111184

IUPAC(5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one
SMILESCC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@@H](O)[C@]1(C)C=C(O)C(=O)O1
InChIInChI=1S/C22H32O4/c1-6-16(2)11-9-12-18(4)14-17(3)10-7-8-13-20(24)22(5)15-19(23)21(25)26-22/h7-13,15-17,20,23-24H,6,14H2,1-5H3/b10-7+,11-9+,13-8+,18-12+/t16-,17-,20+,22-/m0/s1
InChIKeyWCQMJODEMARIPM-JRZRNWFPSA-N
MW360.49 g/mol
LogP4.79
Rot. Bonds9

About (5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one

(5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one (PubChem CID 11111184) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one.

Molecular Properties

Compound Name(5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one
PubChem CID11111184
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one
SMILESCC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@@H](O)[C@]1(C)C=C(O)C(=O)O1
InChIInChI=1S/C22H32O4/c1-6-16(2)11-9-12-18(4)14-17(3)10-7-8-13-20(24)22(5)15-19(23)21(25)26-22/h7-13,15-17,20,23-24H,6,14H2,1-5H3/b10-7+,11-9+,13-8+,18-12+/t16-,17-,20+,22-/m0/s1
InChIKeyWCQMJODEMARIPM-JRZRNWFPSA-N
XLogP4.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one?
The IUPAC name of (5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one (CID 11111184) is (5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one.
What is the SMILES notation for (5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one?
The canonical SMILES for (5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one is CC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@@H](O)[C@]1(C)C=C(O)C(=O)O1.
What is the InChIKey of (5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one?
The InChIKey is WCQMJODEMARIPM-JRZRNWFPSA-N. The full InChI is InChI=1S/C22H32O4/c1-6-16(2)11-9-12-18(4)14-17(3)10-7-8-13-20(24)22(5)15-19(23)21(25)26-22/h7-13,15-17,20,23-24H,6,14H2,1-5H3/b10-7+,11-9+,13-8+,18-12+/t16-,17-,20+,22-/m0/s1.
What are the key properties of (5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one?
(5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one has a molecular weight of 360.49 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one is sourced from PubChem (CID 11111184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).