(3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one

C19H28O — CID 101056644

IUPAC(3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one
SMILESCC(C)C1=C2[C@H]3CCC=CC(=O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C19H28O/c1-13(2)14-9-10-18(3)11-12-19(4)15(17(14)18)7-5-6-8-16(19)20/h6,8,13,15H,5,7,9-12H2,1-4H3/t15-,18-,19-/m1/s1
InChIKeyUIYDPLYHOYJNHF-ATZDWAIDSA-N
MW272.43 g/mol
LogP5.07
Rot. Bonds1

About (3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one

(3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one (PubChem CID 101056644) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one.

Molecular Properties

Compound Name(3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one
PubChem CID101056644
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one
SMILESCC(C)C1=C2[C@H]3CCC=CC(=O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C19H28O/c1-13(2)14-9-10-18(3)11-12-19(4)15(17(14)18)7-5-6-8-16(19)20/h6,8,13,15H,5,7,9-12H2,1-4H3/t15-,18-,19-/m1/s1
InChIKeyUIYDPLYHOYJNHF-ATZDWAIDSA-N
XLogP5.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one with MolForge

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Related Compounds

(3aR,5aR,6S,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
CID 101427434
methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate
CID 11121010
1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 14525335
(3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one
CID 11486292
(3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile
CID 91096666
(5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one
CID 134942349
[(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate
CID 163039443
(1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl)methyl acetate
CID 163039442
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CID 11076511
(4aR)-4a-methyl-3,4,5,6-tetrahydronaphthalen-2-one
CID 14143533
6-propan-2-ylcyclohex-2-en-1-one
CID 12657624
(3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol
CID 177144158

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one?
The IUPAC name of (3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one (CID 101056644) is (3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one.
What is the SMILES notation for (3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one?
The canonical SMILES for (3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one is CC(C)C1=C2[C@H]3CCC=CC(=O)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one?
The InChIKey is UIYDPLYHOYJNHF-ATZDWAIDSA-N. The full InChI is InChI=1S/C19H28O/c1-13(2)14-9-10-18(3)11-12-19(4)15(17(14)18)7-5-6-8-16(19)20/h6,8,13,15H,5,7,9-12H2,1-4H3/t15-,18-,19-/m1/s1.
What are the key properties of (3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one?
(3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one has a molecular weight of 272.43 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one is sourced from PubChem (CID 101056644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).