[(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate

C17H22O5 — CID 14589098

IUPAC[(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate
SMILESC=C1C(=O)O[C@H]2C3=C(C)C[C@H](OC(C)=O)C[C@]3(C)CC[C@@]12O
InChIInChI=1S/C17H22O5/c1-9-7-12(21-11(3)18)8-16(4)5-6-17(20)10(2)15(19)22-14(17)13(9)16/h12,14,20H,2,5-8H2,1,3-4H3/t12-,14-,16-,17+/m0/s1
InChIKeyDOHRVHAOURGWKT-ZFZWDLNGSA-N
MW306.36 g/mol
LogP2.04
Rot. Bonds1

About [(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate

[(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate (PubChem CID 14589098) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate.

Molecular Properties

Compound Name[(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate
PubChem CID14589098
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate
SMILESC=C1C(=O)O[C@H]2C3=C(C)C[C@H](OC(C)=O)C[C@]3(C)CC[C@@]12O
InChIInChI=1S/C17H22O5/c1-9-7-12(21-11(3)18)8-16(4)5-6-17(20)10(2)15(19)22-14(17)13(9)16/h12,14,20H,2,5-8H2,1,3-4H3/t12-,14-,16-,17+/m0/s1
InChIKeyDOHRVHAOURGWKT-ZFZWDLNGSA-N
XLogP2.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate with MolForge

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Related Compounds

(3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one
CID 46911524
(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione
CID 44631963
[(3S,3aR,7S,8aR,9aR)-3,5,8a-trimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate
CID 12048078
(8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-7-yl) acetate
CID 162936230
[(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate
CID 163111550
(3-hydroxy-3,5,5-trimethylcyclohexyl) acetate
CID 143263923
[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
CID 101267182
(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
CID 131706774
(1-acetyloxy-2,2-dimethyl-6-methylidenepiperidin-4-yl) acetate
CID 89160679
(6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) acetate
CID 14779612
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate?
The IUPAC name of [(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate (CID 14589098) is [(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate.
What is the SMILES notation for [(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate?
The canonical SMILES for [(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate is C=C1C(=O)O[C@H]2C3=C(C)C[C@H](OC(C)=O)C[C@]3(C)CC[C@@]12O.
What is the InChIKey of [(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate?
The InChIKey is DOHRVHAOURGWKT-ZFZWDLNGSA-N. The full InChI is InChI=1S/C17H22O5/c1-9-7-12(21-11(3)18)8-16(4)5-6-17(20)10(2)15(19)22-14(17)13(9)16/h12,14,20H,2,5-8H2,1,3-4H3/t12-,14-,16-,17+/m0/s1.
What are the key properties of [(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate?
[(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate is sourced from PubChem (CID 14589098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).