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

C16H24O4 — CID 71450600

IUPAC(3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(OC)CC[C@@H]12
InChIInChI=1S/C16H24O4/c1-9-10-5-8-16(3,19-4)11-6-7-15(2,18)12(11)13(10)20-14(9)17/h10-13,18H,1,5-8H2,2-4H3/t10-,11+,12-,13-,15+,16+/m0/s1
InChIKeyNADODSHYBZXLJH-LQTRTAQESA-N
MW280.36 g/mol
LogP2.06
Rot. Bonds1

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

(3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 71450600) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID71450600
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(OC)CC[C@@H]12
InChIInChI=1S/C16H24O4/c1-9-10-5-8-16(3,19-4)11-6-7-15(2,18)12(11)13(10)20-14(9)17/h10-13,18H,1,5-8H2,2-4H3/t10-,11+,12-,13-,15+,16+/m0/s1
InChIKeyNADODSHYBZXLJH-LQTRTAQESA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 71450600) is (3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(OC)CC[C@@H]12.
What is the InChIKey of (3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is NADODSHYBZXLJH-LQTRTAQESA-N. The full InChI is InChI=1S/C16H24O4/c1-9-10-5-8-16(3,19-4)11-6-7-15(2,18)12(11)13(10)20-14(9)17/h10-13,18H,1,5-8H2,2-4H3/t10-,11+,12-,13-,15+,16+/m0/s1.
What are the key properties of (3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 280.36 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 71450600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).