(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one

C26H38O3 — CID 59832147

IUPAC(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)C(C)C)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C26H38O3/c1-8-23(13-14-24-21(6)12-15-25(27)29-24)17-20(5)11-9-10-19(4)16-22(7)26(28)18(2)3/h9-10,12-18,20-22,24H,8,11H2,1-7H3/b10-9+,14-13+,19-16+,23-17-/t20-,21+,22-,24+/m1/s1
InChIKeyLGOOOGNCGSKPAX-MUGKRTLASA-N
MW398.59 g/mol
LogP6.39
Rot. Bonds10

About (2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one

(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one (PubChem CID 59832147) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
PubChem CID59832147
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)C(C)C)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C26H38O3/c1-8-23(13-14-24-21(6)12-15-25(27)29-24)17-20(5)11-9-10-19(4)16-22(7)26(28)18(2)3/h9-10,12-18,20-22,24H,8,11H2,1-7H3/b10-9+,14-13+,19-16+,23-17-/t20-,21+,22-,24+/m1/s1
InChIKeyLGOOOGNCGSKPAX-MUGKRTLASA-N
XLogP6.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one (CID 59832147) is (2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one is CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)C(C)C)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C.
What is the InChIKey of (2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one?
The InChIKey is LGOOOGNCGSKPAX-MUGKRTLASA-N. The full InChI is InChI=1S/C26H38O3/c1-8-23(13-14-24-21(6)12-15-25(27)29-24)17-20(5)11-9-10-19(4)16-22(7)26(28)18(2)3/h9-10,12-18,20-22,24H,8,11H2,1-7H3/b10-9+,14-13+,19-16+,23-17-/t20-,21+,22-,24+/m1/s1.
What are the key properties of (2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one?
(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one has a molecular weight of 398.59 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 59832147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).