(5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one

C15H20O4 — CID 163076095

IUPAC(5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one
SMILESC/C=C/C=C/C(=O)CC[C@]1(C)OC(=O)C(C)=C1OC
InChIInChI=1S/C15H20O4/c1-5-6-7-8-12(16)9-10-15(3)13(18-4)11(2)14(17)19-15/h5-8H,9-10H2,1-4H3/b6-5+,8-7+/t15-/m0/s1
InChIKeyPXMXVRLNFPAUCF-JVGIIOCXSA-N
MW264.32 g/mol
LogP2.70
Rot. Bonds6

About (5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one

(5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one (PubChem CID 163076095) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one.

Molecular Properties

Compound Name(5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one
PubChem CID163076095
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one
SMILESC/C=C/C=C/C(=O)CC[C@]1(C)OC(=O)C(C)=C1OC
InChIInChI=1S/C15H20O4/c1-5-6-7-8-12(16)9-10-15(3)13(18-4)11(2)14(17)19-15/h5-8H,9-10H2,1-4H3/b6-5+,8-7+/t15-/m0/s1
InChIKeyPXMXVRLNFPAUCF-JVGIIOCXSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one with MolForge

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Related Compounds

Saturnispol F
CID 139590671
Vertinolide
CID 54687856
(+/-)-Vertinolide
CID 54686508
(5S)-4-(methoxymethoxy)-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one
CID 15298158
(+)-Vertinolide
CID 92529307
[5-Acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate
CID 20535240
2-Methoxyethyl 6-methoxy-2-(3-methoxyprop-2-enylidene)hexanoate
CID 57141112
3-[(1,4-Dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one
CID 139833894
1-(4,5-Dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone
CID 163989758
4-(methoxymethoxy)-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one
CID 11737960
4-Hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one
CID 54675994
(5R)-4-hydroxy-3,5-dimethyl-5-[(4Z,6Z)-3-oxoocta-4,6-dienyl]furan-2-one
CID 92529305

Frequently Asked Questions

What is the IUPAC name of (5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one?
The IUPAC name of (5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one (CID 163076095) is (5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one.
What is the SMILES notation for (5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one?
The canonical SMILES for (5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one is C/C=C/C=C/C(=O)CC[C@]1(C)OC(=O)C(C)=C1OC.
What is the InChIKey of (5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one?
The InChIKey is PXMXVRLNFPAUCF-JVGIIOCXSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-6-7-8-12(16)9-10-15(3)13(18-4)11(2)14(17)19-15/h5-8H,9-10H2,1-4H3/b6-5+,8-7+/t15-/m0/s1.
What are the key properties of (5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one?
(5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one has a molecular weight of 264.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one is sourced from PubChem (CID 163076095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).