(3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one

C10H12O3 — CID 11263851

IUPAC(3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC[C@@H]2COC(=O)[C@]12C(C)=O
InChIInChI=1S/C10H12O3/c1-6-3-4-8-5-13-9(12)10(6,8)7(2)11/h8H,1,3-5H2,2H3/t8-,10+/m1/s1
InChIKeyNYOILCDITJMVMZ-SCZZXKLOSA-N
MW180.20 g/mol
LogP1.08
Rot. Bonds1

About (3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one

(3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 11263851) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID11263851
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC[C@@H]2COC(=O)[C@]12C(C)=O
InChIInChI=1S/C10H12O3/c1-6-3-4-8-5-13-9(12)10(6,8)7(2)11/h8H,1,3-5H2,2H3/t8-,10+/m1/s1
InChIKeyNYOILCDITJMVMZ-SCZZXKLOSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
3-Oxabicyclo[3.3.0]octan-2-one, 7-methylene-4,4-dimethyl-
CID 556218
3-Oxabicyclo[3.3.0]octan-2-one, 6-methylene
CID 556708
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
methyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 101729450
cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate
CID 134861643
3-[2-(3-Acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione
CID 134863356
ethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 134899399
ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 134900234
Ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 134916293
cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate
CID 138982934

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of (3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 11263851) is (3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for (3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for (3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC[C@@H]2COC(=O)[C@]12C(C)=O.
What is the InChIKey of (3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is NYOILCDITJMVMZ-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-3-4-8-5-13-9(12)10(6,8)7(2)11/h8H,1,3-5H2,2H3/t8-,10+/m1/s1.
What are the key properties of (3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one?
(3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 180.20 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 11263851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).