(1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one

C20H32O — CID 9437167

IUPAC(1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one
SMILESC=CCC1(CC=C)C[C@@]2(C)CCC(C)(C)C[C@H]2[C@H](C)C1=O
InChIInChI=1S/C20H32O/c1-7-9-20(10-8-2)14-19(6)12-11-18(4,5)13-16(19)15(3)17(20)21/h7-8,15-16H,1-2,9-14H2,3-6H3/t15-,16-,19+/m0/s1
InChIKeyWEDYCCULTFMMDI-TXPKVOOTSA-N
MW288.48 g/mol
LogP5.57
Rot. Bonds4

About (1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one

(1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one (PubChem CID 9437167) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one
PubChem CID9437167
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one
SMILESC=CCC1(CC=C)C[C@@]2(C)CCC(C)(C)C[C@H]2[C@H](C)C1=O
InChIInChI=1S/C20H32O/c1-7-9-20(10-8-2)14-19(6)12-11-18(4,5)13-16(19)15(3)17(20)21/h7-8,15-16H,1-2,9-14H2,3-6H3/t15-,16-,19+/m0/s1
InChIKeyWEDYCCULTFMMDI-TXPKVOOTSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one with MolForge

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Related Compounds

(1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
CID 10489766
3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione
CID 14636614
1,3,5,7-tetramethyl-3-prop-2-enylbicyclo[3.3.1]nonane
CID 143368961
1,1,3,5-tetramethyl-3-prop-2-enylcyclohexane
CID 149337768
3,3,5-trimethyl-5-prop-2-enylcyclohexan-1-one
CID 14874840
(1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione
CID 10867813
(1R,4aR,7R,8aS)-7-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one
CID 156582660
3-methyl-3-prop-2-enylcyclohexane-1,2-dione
CID 13156859
3-methyl-5,5-bis(prop-2-enyl)oxolan-2-one
CID 11182979
3-methyl-3-prop-2-enylcyclopentan-1-one
CID 10034694
1,2-dimethyl-1-prop-2-enylcyclopentane
CID 148975719
(3S,5S)-5-(hydroxymethyl)-3-methyl-3-prop-2-enylpyrrolidin-2-one
CID 142636257

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one (CID 9437167) is (1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one is C=CCC1(CC=C)C[C@@]2(C)CCC(C)(C)C[C@H]2[C@H](C)C1=O.
What is the InChIKey of (1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one?
The InChIKey is WEDYCCULTFMMDI-TXPKVOOTSA-N. The full InChI is InChI=1S/C20H32O/c1-7-9-20(10-8-2)14-19(6)12-11-18(4,5)13-16(19)15(3)17(20)21/h7-8,15-16H,1-2,9-14H2,3-6H3/t15-,16-,19+/m0/s1.
What are the key properties of (1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one?
(1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one has a molecular weight of 288.48 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 9437167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).