(6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione

C20H28O3 — CID 10639144

IUPAC(6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione
SMILESCC(C)=CCC[C@]1(C)CCC(=O)[C@]2(C)C3C(=O)OCC3=CCC12
InChIInChI=1S/C20H28O3/c1-13(2)6-5-10-19(3)11-9-16(21)20(4)15(19)8-7-14-12-23-18(22)17(14)20/h6-7,15,17H,5,8-12H2,1-4H3/t15?,17?,19-,20-/m1/s1
InChIKeyGGJFFRBSOSQEQP-LYBGUNNDSA-N
MW316.44 g/mol
LogP4.23
Rot. Bonds3

About (6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione

(6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione (PubChem CID 10639144) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione.

Molecular Properties

Compound Name(6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione
PubChem CID10639144
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione
SMILESCC(C)=CCC[C@]1(C)CCC(=O)[C@]2(C)C3C(=O)OCC3=CCC12
InChIInChI=1S/C20H28O3/c1-13(2)6-5-10-19(3)11-9-16(21)20(4)15(19)8-7-14-12-23-18(22)17(14)20/h6-7,15,17H,5,8-12H2,1-4H3/t15?,17?,19-,20-/m1/s1
InChIKeyGGJFFRBSOSQEQP-LYBGUNNDSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione with MolForge

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Related Compounds

(1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
CID 15764841
(1R,4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 14285716
(1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 10781843
[(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10784766
7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol
CID 14632983
(1R,3Z,7Z,11R,12S,15S)-4,8-dimethyl-15-(4-methylpent-3-enyl)spiro[bicyclo[9.3.1]pentadeca-3,7-diene-12,2'-oxirane]-15-carbaldehyde
CID 102131372
(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one
CID 134827983
3a,6,6,10a,12a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,5,5a,9,10,10b,11,12-decahydroindeno[5,4-g][2]benzoxepin-8-one
CID 162867782
(1R,4aR,5S,6S,8S,8aS)-6-chloro-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 162888735
(2R)-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one
CID 34179334
(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 15240825
(1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one
CID 10426900

Frequently Asked Questions

What is the IUPAC name of (6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione?
The IUPAC name of (6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione (CID 10639144) is (6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione.
What is the SMILES notation for (6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione?
The canonical SMILES for (6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione is CC(C)=CCC[C@]1(C)CCC(=O)[C@]2(C)C3C(=O)OCC3=CCC12.
What is the InChIKey of (6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione?
The InChIKey is GGJFFRBSOSQEQP-LYBGUNNDSA-N. The full InChI is InChI=1S/C20H28O3/c1-13(2)6-5-10-19(3)11-9-16(21)20(4)15(19)8-7-14-12-23-18(22)17(14)20/h6-7,15,17H,5,8-12H2,1-4H3/t15?,17?,19-,20-/m1/s1.
What are the key properties of (6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione?
(6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione has a molecular weight of 316.44 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione is sourced from PubChem (CID 10639144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).