8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one

C14H16O2 — CID 66652045

IUPAC8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one
SMILESCOc1ccc2c(c1)C1CCCC1CC2=O
InChIInChI=1S/C14H16O2/c1-16-10-5-6-12-13(8-10)11-4-2-3-9(11)7-14(12)15/h5-6,8-9,11H,2-4,7H2,1H3
InChIKeyXWWGXYASDTVZCY-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.17
Rot. Bonds1

About 8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one

8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one (PubChem CID 66652045) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one.

Molecular Properties

Compound Name8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one
PubChem CID66652045
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one
SMILESCOc1ccc2c(c1)C1CCCC1CC2=O
InChIInChI=1S/C14H16O2/c1-16-10-5-6-12-13(8-10)11-4-2-3-9(11)7-14(12)15/h5-6,8-9,11H,2-4,7H2,1H3
InChIKeyXWWGXYASDTVZCY-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-methoxy-2,3,4,4a,9,9a-hexahydro-1H-fluorene
CID 68524779
6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 134188965
4,6-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 11413082
2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde
CID 23587254
3-bromo-6-methoxy-2,3-dihydroinden-1-one
CID 23250652
6-methoxy-10-(4-methoxyphenyl)-9-methyl-1,2,3,4,4a,10a-hexahydrophenanthrene
CID 66652038
8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene
CID 66651897
5-methoxy-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 66651992
7-methoxy-2-(oxan-3-yl)-2,3-dihydrochromen-4-one
CID 114672486
(2S)-2-[(2S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentan-1-one
CID 125472195
7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one
CID 14613768
(1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene
CID 10106525

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one?
The IUPAC name of 8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one (CID 66652045) is 8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one.
What is the SMILES notation for 8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one?
The canonical SMILES for 8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one is COc1ccc2c(c1)C1CCCC1CC2=O.
What is the InChIKey of 8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one?
The InChIKey is XWWGXYASDTVZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-16-10-5-6-12-13(8-10)11-4-2-3-9(11)7-14(12)15/h5-6,8-9,11H,2-4,7H2,1H3.
What are the key properties of 8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one?
8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one has a molecular weight of 216.28 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one is sourced from PubChem (CID 66652045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).