7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one

C13H14O2 — CID 14613768

IUPAC7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one
SMILESCOc1ccc2c(c1)C1CCC1C(=O)C2
InChIInChI=1S/C13H14O2/c1-15-9-3-2-8-6-13(14)11-5-4-10(11)12(8)7-9/h2-3,7,10-11H,4-6H2,1H3
InChIKeyRXTJBTTWSYOAHL-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.31
Rot. Bonds1

About 7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one

7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one (PubChem CID 14613768) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one.

Molecular Properties

Compound Name7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one
PubChem CID14613768
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one
SMILESCOc1ccc2c(c1)C1CCC1C(=O)C2
InChIInChI=1S/C13H14O2/c1-15-9-3-2-8-6-13(14)11-5-4-10(11)12(8)7-9/h2-3,7,10-11H,4-6H2,1H3
InChIKeyRXTJBTTWSYOAHL-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one
CID 81421647
1-ethyl-5-methoxy-1,3-dihydroinden-2-one
CID 14640419
(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one
CID 86306624
6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 134188965
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
6-methoxy-2a,3,4,8b-tetrahydro-1H-naphtho[1,2-b]azet-2-one
CID 66350309
5-methoxy-1-phenyl-1,3-dihydroinden-2-one
CID 14640420
6-methoxy-2,3-dihydro-1H-indene-1-thiol
CID 79374496
8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one
CID 66652045
(9aS)-6-methoxy-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine
CID 58294510
(2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one
CID 10106484

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one?
The IUPAC name of 7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one (CID 14613768) is 7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one.
What is the SMILES notation for 7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one?
The canonical SMILES for 7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one is COc1ccc2c(c1)C1CCC1C(=O)C2.
What is the InChIKey of 7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one?
The InChIKey is RXTJBTTWSYOAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-15-9-3-2-8-6-13(14)11-5-4-10(11)12(8)7-9/h2-3,7,10-11H,4-6H2,1H3.
What are the key properties of 7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one?
7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one has a molecular weight of 202.25 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one is sourced from PubChem (CID 14613768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).