(5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one

C16H20O2 — CID 11230293

IUPAC(5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)c3occc3CC[C@@H]2C1
InChIInChI=1S/C16H20O2/c1-10(2)12-8-13-5-4-11-6-7-18-15(11)16(13,3)14(17)9-12/h6-7,12-13H,1,4-5,8-9H2,2-3H3/t12-,13-,16-/m1/s1
InChIKeyUWTHCWBGGDHHIP-XJKCOSOUSA-N
MW244.33 g/mol
LogP3.65
Rot. Bonds1

About (5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one

(5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one (PubChem CID 11230293) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one.

Molecular Properties

Compound Name(5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one
PubChem CID11230293
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)c3occc3CC[C@@H]2C1
InChIInChI=1S/C16H20O2/c1-10(2)12-8-13-5-4-11-6-7-18-15(11)16(13,3)14(17)9-12/h6-7,12-13H,1,4-5,8-9H2,2-3H3/t12-,13-,16-/m1/s1
InChIKeyUWTHCWBGGDHHIP-XJKCOSOUSA-N
XLogP3.65
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one with MolForge

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Related Compounds

(5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one
CID 101207664
(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
CID 102385862
(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437
(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 146180396
(3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one
CID 101356463
(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
CID 125113831
(1R,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
CID 125113830
2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 130151825
trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 102122538
(3R,4aS,5S,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
CID 24786702
(4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 102400968
(2R,3R,5R)-2,3-dimethyl-5-prop-1-en-2-yl-2-(trimethylsilyloxymethyl)cyclohexan-1-one
CID 102122535

Frequently Asked Questions

What is the IUPAC name of (5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one?
The IUPAC name of (5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one (CID 11230293) is (5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one.
What is the SMILES notation for (5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one?
The canonical SMILES for (5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one is C=C(C)[C@H]1CC(=O)[C@]2(C)c3occc3CC[C@@H]2C1.
What is the InChIKey of (5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one?
The InChIKey is UWTHCWBGGDHHIP-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H20O2/c1-10(2)12-8-13-5-4-11-6-7-18-15(11)16(13,3)14(17)9-12/h6-7,12-13H,1,4-5,8-9H2,2-3H3/t12-,13-,16-/m1/s1.
What are the key properties of (5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one?
(5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one has a molecular weight of 244.33 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one is sourced from PubChem (CID 11230293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).