(2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one

C15H20O4 — CID 145954038

IUPAC(2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one
SMILESC[C@H]1CC/C=C(\[C@@H](OC1=O)CC2=C(COC2=O)C)/C
InChIInChI=1S/C15H20O4/c1-9-5-4-6-10(2)14(16)19-13(9)7-12-11(3)8-18-15(12)17/h5,10,13H,4,6-8H2,1-3H3/b9-5-/t10-,13-/m0/s1
InChIKeyOHOZXUROIAUPQS-CYVCZIRCSA-N
MW264.32 g/mol
LogP1.80
Rot. Bonds2

About (2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one

(2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one (PubChem CID 145954038) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one.

Molecular Properties

Compound Name(2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one
PubChem CID145954038
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one
SMILESC[C@H]1CC/C=C(\[C@@H](OC1=O)CC2=C(COC2=O)C)/C
InChIInChI=1S/C15H20O4/c1-9-5-4-6-10(2)14(16)19-13(9)7-12-11(3)8-18-15(12)17/h5,10,13H,4,6-8H2,1-3H3/b9-5-/t10-,13-/m0/s1
InChIKeyOHOZXUROIAUPQS-CYVCZIRCSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity459

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one with MolForge

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Related Compounds

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CID 6451060
Ovatodiolide
CID 38347030
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10042281
16-Oxosarcoglaucol Acetate
CID 11384096
(4E,8S,9S)-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
CID 155559006
Crassumolide C
CID 25156698
(1R,2R,6S,8E)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-diene-4,13-dione
CID 21585515
Lobocrassolide
CID 9975683
[(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
CID 10618397
(5S,S)-5-methyl-3-(2-methylbutyl)furan-2(5H)-one
CID 16090237

Frequently Asked Questions

What is the IUPAC name of (2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one?
The IUPAC name of (2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one (CID 145954038) is (2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one.
What is the SMILES notation for (2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one?
The canonical SMILES for (2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one is C[C@H]1CC/C=C(\[C@@H](OC1=O)CC2=C(COC2=O)C)/C.
What is the InChIKey of (2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one?
The InChIKey is OHOZXUROIAUPQS-CYVCZIRCSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-5-4-6-10(2)14(16)19-13(9)7-12-11(3)8-18-15(12)17/h5,10,13H,4,6-8H2,1-3H3/b9-5-/t10-,13-/m0/s1.
What are the key properties of (2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one?
(2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one has a molecular weight of 264.32 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one is sourced from PubChem (CID 145954038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).