(3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H22O — CID 11218249

IUPAC(3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=CC[C@@H]1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C
InChIInChI=1S/C15H22O/c1-4-6-12-10-15(3)11(2)7-5-8-13(15)9-14(12)16/h4,9,11-12H,1,5-8,10H2,2-3H3/t11-,12+,15+/m0/s1
InChIKeyMFJWNFQJMVSNLE-YWPYICTPSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds2

About (3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 11218249) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID11218249
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=CC[C@@H]1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C
InChIInChI=1S/C15H22O/c1-4-6-12-10-15(3)11(2)7-5-8-13(15)9-14(12)16/h4,9,11-12H,1,5-8,10H2,2-3H3/t11-,12+,15+/m0/s1
InChIKeyMFJWNFQJMVSNLE-YWPYICTPSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one with MolForge

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Related Compounds

(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
(2R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10251787
(3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 53466550
(4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59882806
(1aR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 171338423
(1aS,7R,7aR,7bR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 21124439
3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163072031
5-ethenyl-6-ethyl-3,3a-dimethyl-1,2,3,4-tetrahydroindene
CID 143661955
(3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10038451
3-phenyl-6-prop-2-enylcyclohex-2-en-1-one
CID 53359530
2-methylidene-3-prop-2-enylcyclohexan-1-one
CID 130030327
1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 71447340

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 11218249) is (3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=CC[C@@H]1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C.
What is the InChIKey of (3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is MFJWNFQJMVSNLE-YWPYICTPSA-N. The full InChI is InChI=1S/C15H22O/c1-4-6-12-10-15(3)11(2)7-5-8-13(15)9-14(12)16/h4,9,11-12H,1,5-8,10H2,2-3H3/t11-,12+,15+/m0/s1.
What are the key properties of (3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 218.34 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 11218249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).