(3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one

C11H16O2 — CID 134987340

IUPAC(3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2CCCCCC[C@@H]12
InChIInChI=1S/C11H16O2/c1-8-9-6-4-2-3-5-7-10(9)13-11(8)12/h9-10H,1-7H2/t9-,10-/m0/s1
InChIKeyUQWKLWYEAITINR-UWVGGRQHSA-N
MW180.25 g/mol
LogP2.44
Rot. Bonds

About (3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one

(3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one (PubChem CID 134987340) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one
PubChem CID134987340
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2CCCCCC[C@@H]12
InChIInChI=1S/C11H16O2/c1-8-9-6-4-2-3-5-7-10(9)13-11(8)12/h9-10H,1-7H2/t9-,10-/m0/s1
InChIKeyUQWKLWYEAITINR-UWVGGRQHSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tomentosin
CID 155173
7-Methyl-3-Methylidene-6-(3-Oxobutyl)-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta(B)Furan-2-One
CID 540288
Xanthinosin
CID 44453629
Inunolide
CID 135398058
(4S,5S)-4-(hydroxymethyl)-3-methylidene-5-octyloxolan-2-one
CID 137635038
5-Butyl-3-methylideneoxolan-2-one
CID 10820778
Argolide
CID 14466572
Hexahydro-3-methylenebenzofuran-2(3H)-one
CID 86069
Isodihydrocostunolide
CID 24893995
(3aS,5E,10S,11aS)-6,10-dimethyl-3-methylidene-4,8,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,7-dione
CID 9837799
(3aR,5E,11aS)-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 135397927
8-Epi-inunolide
CID 15119530

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one?
The IUPAC name of (3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one (CID 134987340) is (3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one.
What is the SMILES notation for (3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one?
The canonical SMILES for (3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one is C=C1C(=O)O[C@H]2CCCCCC[C@@H]12.
What is the InChIKey of (3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one?
The InChIKey is UQWKLWYEAITINR-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-9-6-4-2-3-5-7-10(9)13-11(8)12/h9-10H,1-7H2/t9-,10-/m0/s1.
What are the key properties of (3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one?
(3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one is sourced from PubChem (CID 134987340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).