(3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one

C15H20O2 — CID 101316902

IUPAC(3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2CC(C)=C3CC[C@@H](C)[C@@H]3C[C@H]12
InChIInChI=1S/C15H20O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h8,12-14H,3-7H2,1-2H3/t8-,12+,13-,14+/m1/s1
InChIKeyGAPVTYWDGWKUKK-XAGKMFGPSA-N
MW232.32 g/mol
LogP3.24
Rot. Bonds

About (3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one

(3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one (PubChem CID 101316902) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
PubChem CID101316902
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2CC(C)=C3CC[C@@H](C)[C@@H]3C[C@H]12
InChIInChI=1S/C15H20O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h8,12-14H,3-7H2,1-2H3/t8-,12+,13-,14+/m1/s1
InChIKeyGAPVTYWDGWKUKK-XAGKMFGPSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one?
The IUPAC name of (3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one (CID 101316902) is (3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one.
What is the SMILES notation for (3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one?
The canonical SMILES for (3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one is C=C1C(=O)O[C@H]2CC(C)=C3CC[C@@H](C)[C@@H]3C[C@H]12.
What is the InChIKey of (3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one?
The InChIKey is GAPVTYWDGWKUKK-XAGKMFGPSA-N. The full InChI is InChI=1S/C15H20O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h8,12-14H,3-7H2,1-2H3/t8-,12+,13-,14+/m1/s1.
What are the key properties of (3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one?
(3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8R,8aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,6,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one is sourced from PubChem (CID 101316902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).