(4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one

C18H22O2 — CID 10539992

IUPAC(4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1=C2[C@@H](CC1=O)CC(C)(C)[C@@H]2OCc1ccccc1
InChIInChI=1S/C18H22O2/c1-12-15(19)9-14-10-18(2,3)17(16(12)14)20-11-13-7-5-4-6-8-13/h4-8,14,17H,9-11H2,1-3H3/t14-,17+/m0/s1
InChIKeyZLJOOKUIPISDIG-WMLDXEAASA-N
MW270.37 g/mol
LogP3.91
Rot. Bonds3

About (4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one

(4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 10539992) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID10539992
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1=C2[C@@H](CC1=O)CC(C)(C)[C@@H]2OCc1ccccc1
InChIInChI=1S/C18H22O2/c1-12-15(19)9-14-10-18(2,3)17(16(12)14)20-11-13-7-5-4-6-8-13/h4-8,14,17H,9-11H2,1-3H3/t14-,17+/m0/s1
InChIKeyZLJOOKUIPISDIG-WMLDXEAASA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(3aS)-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]furan-5-one
CID 139250891
(4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 15352878
Benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate
CID 101063172
3-(4-Phenylmethoxybutyl)cyclopent-2-en-1-one
CID 11334041
4(2H)-Benzofuranone, 3,5,6,7-tetrahydro-6,6-dimethyl-2-phenyl-
CID 11390852
(-)-(R)-3-(4-(Benzyloxybutyl))-4,4-dimethylcyclohexanone
CID 57336725
6-(Benzyloxy)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 376775
7a-Methyl-5-oxo-2,3,5,6,7,7a-hexahydro-1H-inden-1-yl benzoate
CID 13033878
3-Phenylmethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
CID 69910612
[(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate
CID 10038770

Frequently Asked Questions

What is the IUPAC name of (4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one (CID 10539992) is (4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one is CC1=C2[C@@H](CC1=O)CC(C)(C)[C@@H]2OCc1ccccc1.
What is the InChIKey of (4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is ZLJOOKUIPISDIG-WMLDXEAASA-N. The full InChI is InChI=1S/C18H22O2/c1-12-15(19)9-14-10-18(2,3)17(16(12)14)20-11-13-7-5-4-6-8-13/h4-8,14,17H,9-11H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of (4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one?
(4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 270.37 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 10539992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).