(1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one

C23H30O2 — CID 14780070

IUPAC(1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1=C2CC(C)(C)C[C@@H]2[C@@H](O[C@@H]2CCCC[C@H]2c2ccccc2)C1=O
InChIInChI=1S/C23H30O2/c1-15-18-13-23(2,3)14-19(18)22(21(15)24)25-20-12-8-7-11-17(20)16-9-5-4-6-10-16/h4-6,9-10,17,19-20,22H,7-8,11-14H2,1-3H3/t17-,19-,20+,22+/m0/s1
InChIKeyNEBRGOSGFPFXLE-LLMJNHHCSA-N
MW338.49 g/mol
LogP5.43
Rot. Bonds3

About (1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one

(1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 14780070) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID14780070
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name(1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1=C2CC(C)(C)C[C@@H]2[C@@H](O[C@@H]2CCCC[C@H]2c2ccccc2)C1=O
InChIInChI=1S/C23H30O2/c1-15-18-13-23(2,3)14-19(18)22(21(15)24)25-20-12-8-7-11-17(20)16-9-5-4-6-10-16/h4-6,9-10,17,19-20,22H,7-8,11-14H2,1-3H3/t17-,19-,20+,22+/m0/s1
InChIKeyNEBRGOSGFPFXLE-LLMJNHHCSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methoxy-4-phenylcyclohexan-1-one
CID 19030151
Phenacyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4348881
(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2-oxo-2-phenylacetate
CID 7302306
5-Methyl-2-(methylethyl)cyclohexyl 2-oxo-2-phenylacetate
CID 280557
r-Menthyl phenylglyoxylate
CID 91067186
6-Acetoxy-4,4-diphenyl-2-cyclohexenone
CID 15183784
Benzoylameisensaure-l-menthyl-ester
CID 12636101
Bornyl phenylglyoxylate
CID 13134576
(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 14780073
7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one
CID 16664503
(2R,5R)-2-methyl-5-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 16733560
cis-(2R,3S,6E)-3-benzyl-6-benzylidene-2-ethoxycyclohexan-1-one
CID 21597130

Frequently Asked Questions

What is the IUPAC name of (1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one (CID 14780070) is (1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one is CC1=C2CC(C)(C)C[C@@H]2[C@@H](O[C@@H]2CCCC[C@H]2c2ccccc2)C1=O.
What is the InChIKey of (1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is NEBRGOSGFPFXLE-LLMJNHHCSA-N. The full InChI is InChI=1S/C23H30O2/c1-15-18-13-23(2,3)14-19(18)22(21(15)24)25-20-12-8-7-11-17(20)16-9-5-4-6-10-16/h4-6,9-10,17,19-20,22H,7-8,11-14H2,1-3H3/t17-,19-,20+,22+/m0/s1.
What are the key properties of (1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one?
(1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 338.49 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 14780070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).