3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C32H42O5 — CID 163045050

IUPAC3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CCC2C(OC(=O)C2(CC(C)=O)CC2C(=O)OC3C2CCC2(C)CC=C(C)CC32)C2C(=C)CCC12
InChIInChI=1S/C32H42O5/c1-17-10-12-31(5)13-11-22-23(29(34)36-27(22)25(31)14-17)16-32(15-20(4)33)24-9-7-18(2)21-8-6-19(3)26(21)28(24)37-30(32)35/h10,21-28H,2-3,6-9,11-16H2,1,4-5H3
InChIKeyJXSVEQRKDLWCKF-UHFFFAOYSA-N
MW506.68 g/mol
LogP6.13
Rot. Bonds4

About 3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 163045050) has the molecular formula C32H42O5 and a molecular weight of 506.68 g/mol. Its IUPAC name is 3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID163045050
Molecular FormulaC32H42O5
Molecular Weight506.68 g/mol
Exact Mass506.30
IUPAC Name3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CCC2C(OC(=O)C2(CC(C)=O)CC2C(=O)OC3C2CCC2(C)CC=C(C)CC32)C2C(=C)CCC12
InChIInChI=1S/C32H42O5/c1-17-10-12-31(5)13-11-22-23(29(34)36-27(22)25(31)14-17)16-32(15-20(4)33)24-9-7-18(2)21-8-6-19(3)26(21)28(24)37-30(32)35/h10,21-28H,2-3,6-9,11-16H2,1,4-5H3
InChIKeyJXSVEQRKDLWCKF-UHFFFAOYSA-N
XLogP6.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Related Compounds

(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 10979139
3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 5319426
(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 10596361
(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 101481863
1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
CID 11805884
(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 163061788
(3S,3aR,6aR,8R,9aR,9bR)-8-hydroxy-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxirane]-2-one
CID 100913931
(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one
CID 177418332
(3aR,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 95359679
N-[[(1S,2S,4S,7Z,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]acetamide
CID 163004076
(3S,3aR,4S,6R,9bR)-4,6-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 10515893
1-[(6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 85134277

Frequently Asked Questions

What is the IUPAC name of 3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of 3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 163045050) is 3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for 3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for 3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1CCC2C(OC(=O)C2(CC(C)=O)CC2C(=O)OC3C2CCC2(C)CC=C(C)CC32)C2C(=C)CCC12.
What is the InChIKey of 3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is JXSVEQRKDLWCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O5/c1-17-10-12-31(5)13-11-22-23(29(34)36-27(22)25(31)14-17)16-32(15-20(4)33)24-9-7-18(2)21-8-6-19(3)26(21)28(24)37-30(32)35/h10,21-28H,2-3,6-9,11-16H2,1,4-5H3.
What are the key properties of 3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 506.68 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 163045050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).