8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

C11H16O2 — CID 12958081

IUPAC8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCOC1CCCC2CCC(=O)C=C21
InChIInChI=1S/C11H16O2/c1-13-11-4-2-3-8-5-6-9(12)7-10(8)11/h7-8,11H,2-6H2,1H3
InChIKeyGCBKBUAQSUOEIA-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.09
Rot. Bonds1

About 8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (PubChem CID 12958081) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
PubChem CID12958081
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCOC1CCCC2CCC(=O)C=C21
InChIInChI=1S/C11H16O2/c1-13-11-4-2-3-8-5-6-9(12)7-10(8)11/h7-8,11H,2-6H2,1H3
InChIKeyGCBKBUAQSUOEIA-UHFFFAOYSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbut-2-enoate
CID 101928819
3-Acetoxy-4,7(11)-cadinadien-8-one
CID 91884899
[(2R,4aS,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate
CID 101316883
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] 3-methylbut-2-enoate
CID 101928817
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbut-2-enoate
CID 101928818
3-Acetoxyamorpha-4,7(11)-dien-8-one
CID 91747336
(3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one
CID 11389920
(4S,9aS)-4-methoxy-1,2,3,4,7,9a-hexahydrobenzo[7]annulen-6-one
CID 12113321
1-[(1R,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one
CID 13049887
1-[(1S,4R)-4-methoxycyclohex-2-en-1-yl]propan-2-one
CID 13049888
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate
CID 13492827
(4R,7aS)-3-butyl-4-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one
CID 49818609

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The IUPAC name of 8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (CID 12958081) is 8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.
What is the SMILES notation for 8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The canonical SMILES for 8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is COC1CCCC2CCC(=O)C=C21.
What is the InChIKey of 8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The InChIKey is GCBKBUAQSUOEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-13-11-4-2-3-8-5-6-9(12)7-10(8)11/h7-8,11H,2-6H2,1H3.
What are the key properties of 8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is sourced from PubChem (CID 12958081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).