(3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one

C13H16O2 — CID 66557184

IUPAC(3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
SMILESC[C@]12CCCC3=CC(=O)C=C[C@@]31OCC2
InChIInChI=1S/C13H16O2/c1-12-5-2-3-10-9-11(14)4-6-13(10,12)15-8-7-12/h4,6,9H,2-3,5,7-8H2,1H3/t12-,13-/m1/s1
InChIKeyAXOSFAXYBKVTBP-CHWSQXEVSA-N
MW204.27 g/mol
LogP2.40
Rot. Bonds

About (3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one

(3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one (PubChem CID 66557184) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
PubChem CID66557184
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
SMILESC[C@]12CCCC3=CC(=O)C=C[C@@]31OCC2
InChIInChI=1S/C13H16O2/c1-12-5-2-3-10-9-11(14)4-6-13(10,12)15-8-7-12/h4,6,9H,2-3,5,7-8H2,1H3/t12-,13-/m1/s1
InChIKeyAXOSFAXYBKVTBP-CHWSQXEVSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one with MolForge

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Related Compounds

(3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
CID 66557315
(3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one
CID 66557190
(1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
CID 10726400
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
4a-methyl-7,8-dihydronaphthalen-2-one
CID 20713787
(1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one
CID 102029940
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58483154
(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 15882108
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] formate
CID 57010007
(8'S,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 70952181
(8'S,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 14601725
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one
CID 59853541

Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The IUPAC name of (3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one (CID 66557184) is (3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one.
What is the SMILES notation for (3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The canonical SMILES for (3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one is C[C@]12CCCC3=CC(=O)C=C[C@@]31OCC2.
What is the InChIKey of (3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The InChIKey is AXOSFAXYBKVTBP-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H16O2/c1-12-5-2-3-10-9-11(14)4-6-13(10,12)15-8-7-12/h4,6,9H,2-3,5,7-8H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
(3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one has a molecular weight of 204.27 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one is sourced from PubChem (CID 66557184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).