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

C15H20O3 — CID 162904804

IUPAC(3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(C)=C[C@H](O)[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@@H]12
InChIInChI=1S/C15H20O3/c1-7-4-5-10-8(2)6-11(16)13-9(3)15(17)18-14(13)12(7)10/h6,9-14,16H,1,4-5H2,2-3H3/t9-,10+,11+,12+,13+,14+/m1/s1
InChIKeyFUMMNGFQBWVFPC-ORWNZLQRSA-N
MW248.32 g/mol
LogP2.07
Rot. Bonds

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

(3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 162904804) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID162904804
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(C)=C[C@H](O)[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@@H]12
InChIInChI=1S/C15H20O3/c1-7-4-5-10-8(2)6-11(16)13-9(3)15(17)18-14(13)12(7)10/h6,9-14,16H,1,4-5H2,2-3H3/t9-,10+,11+,12+,13+,14+/m1/s1
InChIKeyFUMMNGFQBWVFPC-ORWNZLQRSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,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 (3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 162904804) is (3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1CC[C@H]2C(C)=C[C@H](O)[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@@H]12.
What is the InChIKey of (3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is FUMMNGFQBWVFPC-ORWNZLQRSA-N. The full InChI is InChI=1S/C15H20O3/c1-7-4-5-10-8(2)6-11(16)13-9(3)15(17)18-14(13)12(7)10/h6,9-14,16H,1,4-5H2,2-3H3/t9-,10+,11+,12+,13+,14+/m1/s1.
What are the key properties of (3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 162904804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).