(3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one

C15H20O3 — CID 14589075

IUPAC(3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one
SMILESC=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]21CO1
InChIInChI=1S/C15H20O3/c1-8-3-4-11-12(8)13-10(9(2)14(16)18-13)5-6-15(11)7-17-15/h9-13H,1,3-7H2,2H3/t9-,10-,11+,12-,13-,15-/m0/s1
InChIKeyOLOWABBXFXWQKP-WBSYEDSCSA-N
MW248.32 g/mol
LogP2.31
Rot. Bonds

About (3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one

(3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one (PubChem CID 14589075) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one
PubChem CID14589075
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one
SMILESC=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]21CO1
InChIInChI=1S/C15H20O3/c1-8-3-4-11-12(8)13-10(9(2)14(16)18-13)5-6-15(11)7-17-15/h9-13H,1,3-7H2,2H3/t9-,10-,11+,12-,13-,15-/m0/s1
InChIKeyOLOWABBXFXWQKP-WBSYEDSCSA-N
XLogP2.31
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one?
The IUPAC name of (3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one (CID 14589075) is (3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one.
What is the SMILES notation for (3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one?
The canonical SMILES for (3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one is C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]21CO1.
What is the InChIKey of (3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one?
The InChIKey is OLOWABBXFXWQKP-WBSYEDSCSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-3-4-11-12(8)13-10(9(2)14(16)18-13)5-6-15(11)7-17-15/h9-13H,1,3-7H2,2H3/t9-,10-,11+,12-,13-,15-/m0/s1.
What are the key properties of (3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one?
(3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aR,9aR,9bS)-3-methyl-9-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6,2'-oxirane]-2-one is sourced from PubChem (CID 14589075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).