(3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C15H20O3 — CID 44572681

IUPAC(3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-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)CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15+/m0/s1
InChIKeyQRVGCXGOIPXKQE-XOBFJNJYSA-N
MW248.32 g/mol
LogP2.21
Rot. Bonds

About (3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 44572681) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID44572681
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-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)CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15+/m0/s1
InChIKeyQRVGCXGOIPXKQE-XOBFJNJYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-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,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 44572681) is (3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-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)CC[C@@H]12.
What is the InChIKey of (3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is QRVGCXGOIPXKQE-XOBFJNJYSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15+/m0/s1.
What are the key properties of (3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 44572681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).