6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

C19H28O5 — CID 162902268

IUPAC6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)OC2C1C(OCC(C)C)CC1(C)C(O)CC(O)C(=C)C21
InChIInChI=1S/C19H28O5/c1-9(2)8-23-13-7-19(5)14(21)6-12(20)10(3)16(19)17-15(13)11(4)18(22)24-17/h9,12-17,20-21H,3-4,6-8H2,1-2,5H3
InChIKeyMXAGCNDUEYTGPZ-UHFFFAOYSA-N
MW336.43 g/mol
LogP1.83
Rot. Bonds3

About 6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one (PubChem CID 162902268) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
PubChem CID162902268
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)OC2C1C(OCC(C)C)CC1(C)C(O)CC(O)C(=C)C21
InChIInChI=1S/C19H28O5/c1-9(2)8-23-13-7-19(5)14(21)6-12(20)10(3)16(19)17-15(13)11(4)18(22)24-17/h9,12-17,20-21H,3-4,6-8H2,1-2,5H3
InChIKeyMXAGCNDUEYTGPZ-UHFFFAOYSA-N
XLogP1.83
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.83
H-Bond Donors ≤ 52
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 6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 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

8-hydroxy-3,6,9-trimethylidene-4-(2-methylpropoxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 163075719
[(3aR,4S,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (2R)-3-hydroxy-2-methylpropanoate
CID 38348805
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14037314
(3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 50987396
[(3aR,4R,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 162925962
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2,3-dimethyloxirane-2-carboxylate
CID 14191409
[(3aR,4R,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate
CID 162789806
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2-(hydroxymethyl)prop-2-enoate
CID 162789985
4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14191287
(3aR,4S,5aS,6S,9aS,9bR)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 162879391
2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylpropoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione
CID 162989888
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 162890380

Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of 6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one (CID 162902268) is 6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for 6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for 6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one is C=C1C(=O)OC2C1C(OCC(C)C)CC1(C)C(O)CC(O)C(=C)C21.
What is the InChIKey of 6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is MXAGCNDUEYTGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-9(2)8-23-13-7-19(5)14(21)6-12(20)10(3)16(19)17-15(13)11(4)18(22)24-17/h9,12-17,20-21H,3-4,6-8H2,1-2,5H3.
What are the key properties of 6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 336.43 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 162902268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).