1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one

C12H18O3 — CID 10932720

IUPAC1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one
SMILESCOC1OC[C@@H]2C=C[C@@H](CC(C)=O)[C@]12C
InChIInChI=1S/C12H18O3/c1-8(13)6-9-4-5-10-7-15-11(14-3)12(9,10)2/h4-5,9-11H,6-7H2,1-3H3/t9-,10-,11?,12-/m0/s1
InChIKeyKDBSNNTZLANCBR-NTUYEHIUSA-N
MW210.27 g/mol
LogP1.78
Rot. Bonds3

About 1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one

1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one (PubChem CID 10932720) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one
PubChem CID10932720
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one
SMILESCOC1OC[C@@H]2C=C[C@@H](CC(C)=O)[C@]12C
InChIInChI=1S/C12H18O3/c1-8(13)6-9-4-5-10-7-15-11(14-3)12(9,10)2/h4-5,9-11H,6-7H2,1-3H3/t9-,10-,11?,12-/m0/s1
InChIKeyKDBSNNTZLANCBR-NTUYEHIUSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S,4R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl]ethanone
CID 89041291
(3R,6aS)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 11287814
2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde
CID 11310382
2-[(1S,3R)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde
CID 101332974
(3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 102396837
1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one
CID 102516921
1-(3-Hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl)propan-2-one
CID 130146468
1-[(3aS,4R,6aR)-3-hydroxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one
CID 130892038
1-[(3aS,6R,6aR)-6a-methoxy-3a-methyl-3,6-dihydro-2H-cyclopenta[b]furan-6-yl]ethanone
CID 132524696
1-(2,10-Dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone
CID 163057875

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one?
The IUPAC name of 1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one (CID 10932720) is 1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one.
What is the SMILES notation for 1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one?
The canonical SMILES for 1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one is COC1OC[C@@H]2C=C[C@@H](CC(C)=O)[C@]12C.
What is the InChIKey of 1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one?
The InChIKey is KDBSNNTZLANCBR-NTUYEHIUSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(13)6-9-4-5-10-7-15-11(14-3)12(9,10)2/h4-5,9-11H,6-7H2,1-3H3/t9-,10-,11?,12-/m0/s1.
What are the key properties of 1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one?
1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one is sourced from PubChem (CID 10932720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).