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

C23H32O2 — CID 14780073

IUPAC(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESC[C@H]1C(=O)[C@H](O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]2CC(C)(C)C[C@H]21
InChIInChI=1S/C23H32O2/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/h4-6,9-10,15,17-20,22H,7-8,11-14H2,1-3H3/t15-,17+,18+,19+,20-,22-/m1/s1
InChIKeyOTISLKGWHPESEZ-VXIANBNVSA-N
MW340.51 g/mol
LogP5.37
Rot. Bonds3

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

(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one (PubChem CID 14780073) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
PubChem CID14780073
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESC[C@H]1C(=O)[C@H](O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]2CC(C)(C)C[C@H]21
InChIInChI=1S/C23H32O2/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/h4-6,9-10,15,17-20,22H,7-8,11-14H2,1-3H3/t15-,17+,18+,19+,20-,22-/m1/s1
InChIKeyOTISLKGWHPESEZ-VXIANBNVSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one with MolForge

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Related Compounds

Isobornyl phenylacetate
CID 3656473
Hydrocinnamic acid, bornyl ester
CID 2832696
(3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 10730911
Bornyl phenylglyoxylate
CID 13134576
(1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one
CID 14780070
Camphor cinnamate
CID 129734908
(3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione
CID 134940872
(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one
CID 139125497
1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone
CID 139260753
1-(4-Fluorophenyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanone
CID 80392370
1-(2-Fluorophenyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanone
CID 80392500
1-(3-Fluorophenyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanone
CID 80392680

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The IUPAC name of (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) is (1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for (1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The canonical SMILES for (1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one is C[C@H]1C(=O)[C@H](O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]2CC(C)(C)C[C@H]21.
What is the InChIKey of (1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The InChIKey is OTISLKGWHPESEZ-VXIANBNVSA-N. The full InChI is InChI=1S/C23H32O2/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/h4-6,9-10,15,17-20,22H,7-8,11-14H2,1-3H3/t15-,17+,18+,19+,20-,22-/m1/s1.
What are the key properties of (1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one has a molecular weight of 340.51 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 14780073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).