(5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one

C16H24O3 — CID 162907369

IUPAC(5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one
SMILESCO[C@@]1(C/C=C(\C)CCC=C(C)C)OC(=O)C=C1C
InChIInChI=1S/C16H24O3/c1-12(2)7-6-8-13(3)9-10-16(18-5)14(4)11-15(17)19-16/h7,9,11H,6,8,10H2,1-5H3/b13-9+/t16-/m0/s1
InChIKeyLCMSHPJWLCITEF-WQMJKPAKSA-N
MW264.36 g/mol
LogP3.91
Rot. Bonds6

About (5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one

(5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one (PubChem CID 162907369) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one.

Molecular Properties

Compound Name(5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one
PubChem CID162907369
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one
SMILESCO[C@@]1(C/C=C(\C)CCC=C(C)C)OC(=O)C=C1C
InChIInChI=1S/C16H24O3/c1-12(2)7-6-8-13(3)9-10-16(18-5)14(4)11-15(17)19-16/h7,9,11H,6,8,10H2,1-5H3/b13-9+/t16-/m0/s1
InChIKeyLCMSHPJWLCITEF-WQMJKPAKSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one with MolForge

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Related Compounds

Methyl farnesoate
CID 5275508
Methyl (Z,E)-farnesoate
CID 12527597
Homaxinolide A
CID 10040732
Homaxinolide C
CID 11301115
Homaxinolide B
CID 11472164
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one
CID 155548228
(5S)-5-Methoxy-5-(tetradeca-2,5,8-trien-1-yl)furan-2(5H)-one
CID 71367577
5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-3-methylfuran-2-one
CID 102463802
(5S)-5-methoxy-5-[(11E)-tetradeca-2,5,8,11-tetraenyl]furan-2-one
CID 162968648
(5R)-5-methoxy-5-tetradeca-2,5,8,11-tetraenylfuran-2-one
CID 162968649
(1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one
CID 163026020
(2E,6E)-Methyl 3,7,11-trimethyldodeca-2,6,10-trienoate
CID 122287

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one?
The IUPAC name of (5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one (CID 162907369) is (5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one.
What is the SMILES notation for (5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one?
The canonical SMILES for (5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one is CO[C@@]1(C/C=C(\C)CCC=C(C)C)OC(=O)C=C1C.
What is the InChIKey of (5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one?
The InChIKey is LCMSHPJWLCITEF-WQMJKPAKSA-N. The full InChI is InChI=1S/C16H24O3/c1-12(2)7-6-8-13(3)9-10-16(18-5)14(4)11-15(17)19-16/h7,9,11H,6,8,10H2,1-5H3/b13-9+/t16-/m0/s1.
What are the key properties of (5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one?
(5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one has a molecular weight of 264.36 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one is sourced from PubChem (CID 162907369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).