(5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one

C12H14O2 — CID 101207664

IUPAC(5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one
SMILESC[C@@]12C(=O)CC[C@@H]1CCc1ccoc12
InChIInChI=1S/C12H14O2/c1-12-9(4-5-10(12)13)3-2-8-6-7-14-11(8)12/h6-7,9H,2-5H2,1H3/t9-,12-/m0/s1
InChIKeyHOLSMLHSVDEQEJ-CABZTGNLSA-N
MW190.24 g/mol
LogP2.46
Rot. Bonds

About (5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one

(5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one (PubChem CID 101207664) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one.

Molecular Properties

Compound Name(5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one
PubChem CID101207664
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one
SMILESC[C@@]12C(=O)CC[C@@H]1CCc1ccoc12
InChIInChI=1S/C12H14O2/c1-12-9(4-5-10(12)13)3-2-8-6-7-14-11(8)12/h6-7,9H,2-5H2,1H3/t9-,12-/m0/s1
InChIKeyHOLSMLHSVDEQEJ-CABZTGNLSA-N
XLogP2.46
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one with MolForge

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Related Compounds

(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
5,5-dimethyl-4H-cyclopenta[b]furan-6-one
CID 112714113
(6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one
CID 140911459
7-cyclobutyl-7-ethyl-5,6-dihydro-4H-furo[2,3-c]pyridine
CID 165477631
7-ethyl-7-methyl-5,6-dihydro-4H-furo[2,3-c]pyridine
CID 165469952
cis-(2S,3S)-3-hydroxy-2-methyl-2-phenylcyclopentan-1-one
CID 131179314
(6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde
CID 131145401
(3aS,9bR)-9b-hydroxy-3,3a,4,5-tetrahydro-2H-cyclopenta[a]naphthalen-1-one
CID 102092616
2-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3H-inden-1-one
CID 11737107
(6R,7R)-7-methyl-4,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 59511534
spiro[1,4-dioxepane-6,7'-5,6-dihydro-4H-furo[2,3-c]pyridine]
CID 165478271
4-methyl-1-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]pent-3-en-2-one
CID 102484147

Frequently Asked Questions

What is the IUPAC name of (5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one?
The IUPAC name of (5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one (CID 101207664) is (5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one.
What is the SMILES notation for (5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one?
The canonical SMILES for (5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one is C[C@@]12C(=O)CC[C@@H]1CCc1ccoc12.
What is the InChIKey of (5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one?
The InChIKey is HOLSMLHSVDEQEJ-CABZTGNLSA-N. The full InChI is InChI=1S/C12H14O2/c1-12-9(4-5-10(12)13)3-2-8-6-7-14-11(8)12/h6-7,9H,2-5H2,1H3/t9-,12-/m0/s1.
What are the key properties of (5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one?
(5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one has a molecular weight of 190.24 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one is sourced from PubChem (CID 101207664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).