(3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one

C15H22O — CID 163051234

IUPAC(3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)CCCC(C)=C2C1
InChIInChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h12H,1,5-9H2,2-4H3/t12-,15-/m0/s1
InChIKeyVAIOFGRNCJWCNU-WFASDCNBSA-N
MW218.34 g/mol
LogP4.05
Rot. Bonds1

About (3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one

(3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one (PubChem CID 163051234) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one
PubChem CID163051234
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)CCCC(C)=C2C1
InChIInChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h12H,1,5-9H2,2-4H3/t12-,15-/m0/s1
InChIKeyVAIOFGRNCJWCNU-WFASDCNBSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one with MolForge

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Related Compounds

(3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 164986287
(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 162970925
(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
CID 125113831
(1R,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
CID 125113830
4,8a-dimethyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 130029029
(3R,4aS,5S,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
CID 24786702
methyl 2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101086251
(1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol
CID 102496245
(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
CID 102385862
(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437
2,2-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 89031619

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one?
The IUPAC name of (3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one (CID 163051234) is (3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one.
What is the SMILES notation for (3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one?
The canonical SMILES for (3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one is C=C(C)[C@@H]1CC(=O)[C@@]2(C)CCCC(C)=C2C1.
What is the InChIKey of (3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one?
The InChIKey is VAIOFGRNCJWCNU-WFASDCNBSA-N. The full InChI is InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h12H,1,5-9H2,2-4H3/t12-,15-/m0/s1.
What are the key properties of (3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one?
(3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one has a molecular weight of 218.34 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 163051234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).