1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one

C14H20O2 — CID 155653739

IUPAC1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one
SMILESC[C@@H]1C(CCC(=O)C2=CC=CC2)OC[C@@H]1C
InChIInChI=1S/C14H20O2/c1-10-9-16-14(11(10)2)8-7-13(15)12-5-3-4-6-12/h3-5,10-11,14H,6-9H2,1-2H3/t10-,11-,14?/m0/s1
InChIKeyQXLMGRACZIREOB-RFMBEDMFSA-N
MW220.31 g/mol
LogP2.89
Rot. Bonds4

About 1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one

1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one (PubChem CID 155653739) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one
PubChem CID155653739
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one
SMILESC[C@@H]1C(CCC(=O)C2=CC=CC2)OC[C@@H]1C
InChIInChI=1S/C14H20O2/c1-10-9-16-14(11(10)2)8-7-13(15)12-5-3-4-6-12/h3-5,10-11,14H,6-9H2,1-2H3/t10-,11-,14?/m0/s1
InChIKeyQXLMGRACZIREOB-RFMBEDMFSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one with MolForge

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Related Compounds

(-)-Xanthatin
CID 5281511
8-epi-Xanthatin
CID 11694445
11beta,13-Dihydroxanthatin (10)
CID 122182542
(3S,3aR,9aS)-3,3a,9,9a-Tetrahydro-3,5,8-trimethylazuleno(6,5-b)furan-2,7-dione
CID 11896611
(3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 122182540
(3S,3aR,7S,8aS)-3,7-dimethyl-6-[(E)-3-oxobut-1-enyl]-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 11379652
7-methyl-3-methylidene-6-(3-oxobut-1-enyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 282783
Lophodienone
CID 16099468
(1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione
CID 11896610
3,6,9-Trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
CID 162989569
7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 131751996
(1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione
CID 14414291

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one?
The IUPAC name of 1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one (CID 155653739) is 1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one.
What is the SMILES notation for 1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one?
The canonical SMILES for 1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one is C[C@@H]1C(CCC(=O)C2=CC=CC2)OC[C@@H]1C.
What is the InChIKey of 1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one?
The InChIKey is QXLMGRACZIREOB-RFMBEDMFSA-N. The full InChI is InChI=1S/C14H20O2/c1-10-9-16-14(11(10)2)8-7-13(15)12-5-3-4-6-12/h3-5,10-11,14H,6-9H2,1-2H3/t10-,11-,14?/m0/s1.
What are the key properties of 1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one?
1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one has a molecular weight of 220.31 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,3-dien-1-yl-3-[(3S,4R)-3,4-dimethyloxolan-2-yl]propan-1-one is sourced from PubChem (CID 155653739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).