(1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

C9H12O2 — CID 57121813

IUPAC(1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESC=C1C[C@@H]2[C@H](C)OC(=O)[C@@H]2C1
InChIInChI=1S/C9H12O2/c1-5-3-7-6(2)11-9(10)8(7)4-5/h6-8H,1,3-4H2,2H3/t6-,7+,8+/m0/s1
InChIKeyLNSBTGVORTWPOR-XLPZGREQSA-N
MW152.19 g/mol
LogP1.51
Rot. Bonds

About (1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

(1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (PubChem CID 57121813) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
PubChem CID57121813
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESC=C1C[C@@H]2[C@H](C)OC(=O)[C@@H]2C1
InChIInChI=1S/C9H12O2/c1-5-3-7-6(2)11-9(10)8(7)4-5/h6-8H,1,3-4H2,2H3/t6-,7+,8+/m0/s1
InChIKeyLNSBTGVORTWPOR-XLPZGREQSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one with MolForge

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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
3-Oxabicyclo[3.3.0]octan-2-one, 7-methylene-4,4-dimethyl-
CID 556218
5-Methylene-tetrahydro-cyclopenta[c]furan-1,3-dione
CID 556384
3-Oxabicyclo[3.3.0]octan-2-one, 6-methylene
CID 556708
3-Oxabicyclo[3.3.0]octan-2-one, 7-methylene-
CID 564525
Ethyl 2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 73820219
(3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 11263851
3-Oxabicyclo[3.3.0]octan-2-one, 4-methoxy-7-methylene-
CID 556374
3-Oxabicyclo[3.3.0]octan-2-one, 6-methylene-7-methyl-
CID 556538
3-Oxabicyclo[3.3.0]octan-2-one, 4-methoxy-6-methylene-, trans-
CID 556724

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The IUPAC name of (1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (CID 57121813) is (1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.
What is the SMILES notation for (1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The canonical SMILES for (1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is C=C1C[C@@H]2[C@H](C)OC(=O)[C@@H]2C1.
What is the InChIKey of (1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The InChIKey is LNSBTGVORTWPOR-XLPZGREQSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-3-7-6(2)11-9(10)8(7)4-5/h6-8H,1,3-4H2,2H3/t6-,7+,8+/m0/s1.
What are the key properties of (1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
(1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is sourced from PubChem (CID 57121813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).