(3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

C16H22O3 — CID 15894247

IUPAC(3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@H]3COC)[C@@H]12
InChIInChI=1S/C16H22O3/c1-9-4-7-12-13(8-18-3)16(17)19-15(12)14-10(2)5-6-11(9)14/h11-15H,1-2,4-8H2,3H3/t11-,12-,13+,14-,15-/m0/s1
InChIKeyZNXSOKHFOMIGLF-RMEBNNNOSA-N
MW262.35 g/mol
LogP2.72
Rot. Bonds2

About (3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

(3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 15894247) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID15894247
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@H]3COC)[C@@H]12
InChIInChI=1S/C16H22O3/c1-9-4-7-12-13(8-18-3)16(17)19-15(12)14-10(2)5-6-11(9)14/h11-15H,1-2,4-8H2,3H3/t11-,12-,13+,14-,15-/m0/s1
InChIKeyZNXSOKHFOMIGLF-RMEBNNNOSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (CID 15894247) is (3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is C=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@H]3COC)[C@@H]12.
What is the InChIKey of (3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is ZNXSOKHFOMIGLF-RMEBNNNOSA-N. The full InChI is InChI=1S/C16H22O3/c1-9-4-7-12-13(8-18-3)16(17)19-15(12)14-10(2)5-6-11(9)14/h11-15H,1-2,4-8H2,3H3/t11-,12-,13+,14-,15-/m0/s1.
What are the key properties of (3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
(3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 262.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 15894247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).