(3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

C12H18O2 — CID 14482484

IUPAC(3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=CC[C@@H]1[C@H]2CC(=O)O[C@H]2CC1(C)C
InChIInChI=1S/C12H18O2/c1-4-5-9-8-6-11(13)14-10(8)7-12(9,2)3/h4,8-10H,1,5-7H2,2-3H3/t8-,9-,10+/m1/s1
InChIKeyNILUXLPTUHMRLV-BBBLOLIVSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds2

About (3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 14482484) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID14482484
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=CC[C@@H]1[C@H]2CC(=O)O[C@H]2CC1(C)C
InChIInChI=1S/C12H18O2/c1-4-5-9-8-6-11(13)14-10(8)7-12(9,2)3/h4,8-10H,1,5-7H2,2-3H3/t8-,9-,10+/m1/s1
InChIKeyNILUXLPTUHMRLV-BBBLOLIVSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-2-one
CID 10820951
(3S,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449321
(3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 101413654
5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70558086
(3aR,4R,5R,6aR)-5-methyl-4-[4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70593021
(3aR,6aR)-4,4,6,6-tetraallyl-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 480091
2,6-Dimethyl-4-oxatricyclo[5.2.1.0(2,6)]dec-8-en-3-one
CID 548788
6-Methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one
CID 5317842
methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10705091
methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10799154
(3aR,4R,6aS)-4-[(E)-2-trimethylsilylethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11299072
methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate
CID 14482482

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 14482484) is (3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is C=CC[C@@H]1[C@H]2CC(=O)O[C@H]2CC1(C)C.
What is the InChIKey of (3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is NILUXLPTUHMRLV-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-5-9-8-6-11(13)14-10(8)7-12(9,2)3/h4,8-10H,1,5-7H2,2-3H3/t8-,9-,10+/m1/s1.
What are the key properties of (3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 14482484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).