(3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C14H18O2 — CID 46887018

IUPAC(3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3CCC[C@@H]12
InChIInChI=1S/C14H18O2/c1-8-6-7-10-4-3-5-11-9(2)14(15)16-13(11)12(8)10/h6,10-13H,2-5,7H2,1H3/t10-,11+,12+,13+/m1/s1
InChIKeyPFGQZVWFUUWHOT-VOAKCMCISA-N
MW218.30 g/mol
LogP2.85
Rot. Bonds

About (3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 46887018) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID46887018
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3CCC[C@@H]12
InChIInChI=1S/C14H18O2/c1-8-6-7-10-4-3-5-11-9(2)14(15)16-13(11)12(8)10/h6,10-13H,2-5,7H2,1H3/t10-,11+,12+,13+/m1/s1
InChIKeyPFGQZVWFUUWHOT-VOAKCMCISA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.85
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,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 46887018) is (3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3CCC[C@@H]12.
What is the InChIKey of (3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is PFGQZVWFUUWHOT-VOAKCMCISA-N. The full InChI is InChI=1S/C14H18O2/c1-8-6-7-10-4-3-5-11-9(2)14(15)16-13(11)12(8)10/h6,10-13H,2-5,7H2,1H3/t10-,11+,12+,13+/m1/s1.
What are the key properties of (3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 46887018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).