(2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one

C13H14O — CID 10330073

IUPAC(2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one
SMILESC[C@@]12CC[C@@H]1C(=O)c1ccccc1C2
InChIInChI=1S/C13H14O/c1-13-7-6-11(13)12(14)10-5-3-2-4-9(10)8-13/h2-5,11H,6-8H2,1H3/t11-,13+/m1/s1
InChIKeyISLIUNRTWXPKAY-YPMHNXCESA-N
MW186.25 g/mol
LogP2.84
Rot. Bonds

About (2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one

(2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one (PubChem CID 10330073) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is (2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one.

Molecular Properties

Compound Name(2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one
PubChem CID10330073
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name(2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one
SMILESC[C@@]12CC[C@@H]1C(=O)c1ccccc1C2
InChIInChI=1S/C13H14O/c1-13-7-6-11(13)12(14)10-5-3-2-4-9(10)8-13/h2-5,11H,6-8H2,1H3/t11-,13+/m1/s1
InChIKeyISLIUNRTWXPKAY-YPMHNXCESA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6,6-dimethyl-5,6a-dihydrobenzo[c]acridin-7-one
CID 3689963
cyclohexyl-methyl-(3-oxo-1,2-dihydroinden-2-yl)sulfanium
CID 22974589
(2R)-2-hydroxy-2,3-dihydroinden-1-one
CID 11137320
(2S)-2-methyl-2,3-dihydroinden-1-one
CID 6994407
1-oxospiro[2,4-dihydronaphthalene-3,1'-cyclopentane]-2-carbonitrile
CID 576312
2-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3H-inden-1-one
CID 11737107
8-methyl-8-(1-methylcyclononyl)-6,7,9,10,10a,11-hexahydro-5aH-cyclohepta[b]naphthalen-5-one
CID 90983152
2-methyl-2-nitroso-3H-inden-1-one
CID 86209895
2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid
CID 12822852
4a-hydroxy-3,4,5,10a-tetrahydro-2H-benzo[g]chromen-10-one
CID 4020148
(2S)-2-(2-fluorophenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 125478212
spiro[2,4-dihydronaphthalene-3,1'-cyclopentane]-1-one
CID 176640105

Frequently Asked Questions

What is the IUPAC name of (2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one?
The IUPAC name of (2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one (CID 10330073) is (2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one.
What is the SMILES notation for (2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one?
The canonical SMILES for (2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one is C[C@@]12CC[C@@H]1C(=O)c1ccccc1C2.
What is the InChIKey of (2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one?
The InChIKey is ISLIUNRTWXPKAY-YPMHNXCESA-N. The full InChI is InChI=1S/C13H14O/c1-13-7-6-11(13)12(14)10-5-3-2-4-9(10)8-13/h2-5,11H,6-8H2,1H3/t11-,13+/m1/s1.
What are the key properties of (2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one?
(2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one has a molecular weight of 186.25 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,8aS)-8a-methyl-1,2,2a,8-tetrahydrocyclobuta[b]naphthalen-3-one is sourced from PubChem (CID 10330073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).