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

C22H32O3 — CID 177484904

IUPAC(5S)-5-[(1R,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=CC(=O)O1
InChIInChI=1S/C22H32O3/c1-6-17(2)11-9-12-19(4)16-18(3)10-7-8-13-20(23)22(5)15-14-21(24)25-22/h7-15,17-18,20,23H,6,16H2,1-5H3/b10-7+,11-9+,13-8?,19-12+/t17-,18-,20+,22-/m0/s1
InChIKeyBJPAKVVZANQSSV-COQMZYKMSA-N
MW344.50 g/mol
LogP4.91
Rot. Bonds9

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

(5S)-5-[(1R,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one (PubChem CID 177484904) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (5S)-5-[(1R,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)-5-[(1R,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one
PubChem CID177484904
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(5S)-5-[(1R,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=CC(=O)O1
InChIInChI=1S/C22H32O3/c1-6-17(2)11-9-12-19(4)16-18(3)10-7-8-13-20(23)22(5)15-14-21(24)25-22/h7-15,17-18,20,23H,6,16H2,1-5H3/b10-7+,11-9+,13-8?,19-12+/t17-,18-,20+,22-/m0/s1
InChIKeyBJPAKVVZANQSSV-COQMZYKMSA-N
XLogP4.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one
CID 85045359
[(1R,2R,5R,6S)-1-methyl-4-oxo-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-yl] acetate
CID 10573184
(2R,4E,6E,8S)-2,4,8-trimethyldeca-4,6-dien-1-ol
CID 24773196
(4E,6E,8S)-4,8-dimethyldeca-4,6-dienoic acid
CID 11367593
(3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal
CID 134997341
tributyl-[(1E,3R,5E,7E,9S)-3,5,9-trimethylundeca-1,5,7-trienyl]stannane
CID 50993250
1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene
CID 71295763
5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one
CID 10403025
N-[(1Z,3Z)-5-methylhepta-1,3-dienyl]ethanimine
CID 143743991
(1Z,3Z)-5-methyl-1-phenylhepta-1,3-dien-1-amine
CID 144815854
2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene
CID 58372019
4,4,5,5-tetramethyl-2-(3-methylpent-1-enyl)-1,3,2-dioxaborolane
CID 85151128

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R,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)-5-[(1R,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one (CID 177484904) is (5S)-5-[(1R,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)-5-[(1R,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)-5-[(1R,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=CC(=O)O1.
What is the InChIKey of (5S)-5-[(1R,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one?
The InChIKey is BJPAKVVZANQSSV-COQMZYKMSA-N. The full InChI is InChI=1S/C22H32O3/c1-6-17(2)11-9-12-19(4)16-18(3)10-7-8-13-20(23)22(5)15-14-21(24)25-22/h7-15,17-18,20,23H,6,16H2,1-5H3/b10-7+,11-9+,13-8?,19-12+/t17-,18-,20+,22-/m0/s1.
What are the key properties of (5S)-5-[(1R,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one?
(5S)-5-[(1R,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 344.50 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R,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 177484904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).