6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

C21H32O9 — CID 163070538

IUPAC6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESCC1C(=O)OC2C1CCC1(C)C(O)CC=C(COC3OC(CO)C(O)C(O)C3O)C21
InChIInChI=1S/C21H32O9/c1-9-11-5-6-21(2)13(23)4-3-10(14(21)18(11)30-19(9)27)8-28-20-17(26)16(25)15(24)12(7-22)29-20/h3,9,11-18,20,22-26H,4-8H2,1-2H3
InChIKeyQVFRPWADQPTKGV-UHFFFAOYSA-N
MW428.48 g/mol
LogP-0.91
Rot. Bonds4

About 6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one (PubChem CID 163070538) has the molecular formula C21H32O9 and a molecular weight of 428.48 g/mol. Its IUPAC name is 6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
PubChem CID163070538
Molecular FormulaC21H32O9
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESCC1C(=O)OC2C1CCC1(C)C(O)CC=C(COC3OC(CO)C(O)C(O)C3O)C21
InChIInChI=1S/C21H32O9/c1-9-11-5-6-21(2)13(23)4-3-10(14(21)18(11)30-19(9)27)8-28-20-17(26)16(25)15(24)12(7-22)29-20/h3,9,11-18,20,22-26H,4-8H2,1-2H3
InChIKeyQVFRPWADQPTKGV-UHFFFAOYSA-N
XLogP-0.91
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 5-0.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,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

(3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
CID 162932721
(3S,3aS,6S,6aS,9aR,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
CID 10646086
(3S,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918301
(3R,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918302
(3R,4S,5S,6R)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68982615
(3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one
CID 58178411
(2R,3R,4S,5S,6R)-2-[[(1S,2R,4aR,5R,8aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162954635
2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14164915
(3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 163025229
(3aR,6R,9S,9aR,9bS)-3,6,9a-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 46223445
3,6,9a-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 75154103
6-[(1R)-1-hydroxy-1-[(1S,3R,8S,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one
CID 11388677

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of 6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one (CID 163070538) is 6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for 6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for 6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one is CC1C(=O)OC2C1CCC1(C)C(O)CC=C(COC3OC(CO)C(O)C(O)C3O)C21.
What is the InChIKey of 6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is QVFRPWADQPTKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O9/c1-9-11-5-6-21(2)13(23)4-3-10(14(21)18(11)30-19(9)27)8-28-20-17(26)16(25)15(24)12(7-22)29-20/h3,9,11-18,20,22-26H,4-8H2,1-2H3.
What are the key properties of 6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 428.48 g/mol, XLogP of -0.91, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 163070538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).