3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

C19H30O2 — CID 58587133

IUPAC3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESCOC1C(=O)C2CCCC(C)C2(C)CC1C1=CCCCC1
InChIInChI=1S/C19H30O2/c1-13-8-7-11-16-17(20)18(21-3)15(12-19(13,16)2)14-9-5-4-6-10-14/h9,13,15-16,18H,4-8,10-12H2,1-3H3
InChIKeyRPGHJPBYWVQMEB-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.53
Rot. Bonds2

About 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 58587133) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID58587133
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESCOC1C(=O)C2CCCC(C)C2(C)CC1C1=CCCCC1
InChIInChI=1S/C19H30O2/c1-13-8-7-11-16-17(20)18(21-3)15(12-19(13,16)2)14-9-5-4-6-10-14/h9,13,15-16,18H,4-8,10-12H2,1-3H3
InChIKeyRPGHJPBYWVQMEB-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one with MolForge

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Related Compounds

Camellenodiol
CID 73657088
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 11724957
(2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 101378165
(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 101378166
Dysideanone B
CID 76321231
(3beta)-3,17-Dihydroxy-28-norolean-12-en-16-one
CID 20055795
Yucalexin B20
CID 14191192
Yucalexin P17
CID 14191204
Yucalexin A19
CID 14191212
(4aS,7S,7aR,12bR)-10-methoxy-4a,7,7a-trimethyl-4-methylidene-2,3,5,6,7,8-hexahydro-1H-benzo[f]fluorene-9,12-dione
CID 127042559
6'-Methyl illimaquinone
CID 452505
Lonchophylloid B
CID 643002

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 58587133) is 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is COC1C(=O)C2CCCC(C)C2(C)CC1C1=CCCCC1.
What is the InChIKey of 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is RPGHJPBYWVQMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-13-8-7-11-16-17(20)18(21-3)15(12-19(13,16)2)14-9-5-4-6-10-14/h9,13,15-16,18H,4-8,10-12H2,1-3H3.
What are the key properties of 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 290.45 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 58587133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).