(1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate

C17H26O6 — CID 162977848

IUPAC(1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate
SMILESCC(=O)OC1C=C2COC(O)C2(O)C2(C)CCC(O)C(C)(C)C12
InChIInChI=1S/C17H26O6/c1-9(18)23-11-7-10-8-22-14(20)17(10,21)16(4)6-5-12(19)15(2,3)13(11)16/h7,11-14,19-21H,5-6,8H2,1-4H3
InChIKeyCUPLMGKGSLIRNY-UHFFFAOYSA-N
MW326.39 g/mol
LogP0.74
Rot. Bonds1

About (1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate

(1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate (PubChem CID 162977848) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is (1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate.

Molecular Properties

Compound Name(1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate
PubChem CID162977848
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name(1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate
SMILESCC(=O)OC1C=C2COC(O)C2(O)C2(C)CCC(O)C(C)(C)C12
InChIInChI=1S/C17H26O6/c1-9(18)23-11-7-10-8-22-14(20)17(10,21)16(4)6-5-12(19)15(2,3)13(11)16/h7,11-14,19-21H,5-6,8H2,1-4H3
InChIKeyCUPLMGKGSLIRNY-UHFFFAOYSA-N
XLogP0.74
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) (2E,4E)-6,7-dihydroxyocta-2,4-dienoate
CID 45359518
[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate
CID 16739250
(2,6,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 72752669
[(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate
CID 102413772
(9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) octa-2,4,6-trienoate
CID 75007145
[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate
CID 169492419
[(5R,5aR,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate
CID 51693294
[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate
CID 101447109
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 71467237
[(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11749273
[(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate
CID 93063462
(10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl) acetate
CID 162943238

Frequently Asked Questions

What is the IUPAC name of (1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate?
The IUPAC name of (1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate (CID 162977848) is (1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate.
What is the SMILES notation for (1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate?
The canonical SMILES for (1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate is CC(=O)OC1C=C2COC(O)C2(O)C2(C)CCC(O)C(C)(C)C12.
What is the InChIKey of (1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate?
The InChIKey is CUPLMGKGSLIRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-9(18)23-11-7-10-8-22-14(20)17(10,21)16(4)6-5-12(19)15(2,3)13(11)16/h7,11-14,19-21H,5-6,8H2,1-4H3.
What are the key properties of (1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate?
(1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate has a molecular weight of 326.39 g/mol, XLogP of 0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate is sourced from PubChem (CID 162977848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).