(2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one

C13H14O2 — CID 11019939

IUPAC(2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one
SMILESCc1ccc2c(c1)O[C@@]1(C)C(=O)C[C@@]21C
InChIInChI=1S/C13H14O2/c1-8-4-5-9-10(6-8)15-13(3)11(14)7-12(9,13)2/h4-6H,7H2,1-3H3/t12-,13-/m0/s1
InChIKeyMMIBQVLEYLKSBI-STQMWFEESA-N
MW202.25 g/mol
LogP2.38
Rot. Bonds

About (2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one

(2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one (PubChem CID 11019939) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one.

Molecular Properties

Compound Name(2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one
PubChem CID11019939
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one
SMILESCc1ccc2c(c1)O[C@@]1(C)C(=O)C[C@@]21C
InChIInChI=1S/C13H14O2/c1-8-4-5-9-10(6-8)15-13(3)11(14)7-12(9,13)2/h4-6H,7H2,1-3H3/t12-,13-/m0/s1
InChIKeyMMIBQVLEYLKSBI-STQMWFEESA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,3aR,8bS)-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran-3-ol
CID 10331512
3,3,6-trimethyl-2H-inden-1-one
CID 594538
3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran
CID 163109459
3,3,5-trimethyl-2-benzofuran-1-one
CID 851072
(4b,7-dimethyl-10-oxoindeno[1,2-b][1]benzofuran-9b-yl) acetate
CID 122606771
2,2,6-trimethyl-1-benzofuran-3-one
CID 14470623
(2aS,8R,8aS)-2a,5,8-trimethyl-2,8a-dihydro-1H-cyclobuta[b]chromen-8-ol
CID 11096080
4,7-dimethylspiro[3H-chromene-2,1'-cyclopentane]-4-amine
CID 82194464
(1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane]
CID 11117452
3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one
CID 15409695
(3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one
CID 101033445
5-(2-hydroxy-4-methylphenyl)-5-methyloxolan-2-one
CID 163063625

Frequently Asked Questions

What is the IUPAC name of (2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one?
The IUPAC name of (2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one (CID 11019939) is (2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one.
What is the SMILES notation for (2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one?
The canonical SMILES for (2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one is Cc1ccc2c(c1)O[C@@]1(C)C(=O)C[C@@]21C.
What is the InChIKey of (2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one?
The InChIKey is MMIBQVLEYLKSBI-STQMWFEESA-N. The full InChI is InChI=1S/C13H14O2/c1-8-4-5-9-10(6-8)15-13(3)11(14)7-12(9,13)2/h4-6H,7H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one?
(2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one has a molecular weight of 202.25 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one is sourced from PubChem (CID 11019939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).