[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate

C23H34Cl2O3 — CID 147937519

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](CCCCCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H34Cl2O3/c1-15(2)18-10-8-16(3)13-22(18)28-23(27)19(7-5-4-6-12-26)17-9-11-20(24)21(25)14-17/h9,11,14-16,18-19,22,26H,4-8,10,12-13H2,1-3H3/t16-,18+,19+,22-/m1/s1
InChIKeyILBWVLDNILXPBO-PGVBMLAISA-N
MW429.43 g/mol
LogP6.63
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate (PubChem CID 147937519) has the molecular formula C23H34Cl2O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate
PubChem CID147937519
Molecular FormulaC23H34Cl2O3
Molecular Weight429.43 g/mol
Exact Mass428.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](CCCCCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H34Cl2O3/c1-15(2)18-10-8-16(3)13-22(18)28-23(27)19(7-5-4-6-12-26)17-9-11-20(24)21(25)14-17/h9,11,14-16,18-19,22,26H,4-8,10,12-13H2,1-3H3/t16-,18+,19+,22-/m1/s1
InChIKeyILBWVLDNILXPBO-PGVBMLAISA-N
XLogP6.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate with MolForge

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) N-(3,4-dichlorophenyl)carbamate
CID 43835253
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 25421262
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate
CID 45155655
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate
CID 174351886
ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
CID 174452355

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate (CID 147937519) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](CCCCCO)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate?
The InChIKey is ILBWVLDNILXPBO-PGVBMLAISA-N. The full InChI is InChI=1S/C23H34Cl2O3/c1-15(2)18-10-8-16(3)13-22(18)28-23(27)19(7-5-4-6-12-26)17-9-11-20(24)21(25)14-17/h9,11,14-16,18-19,22,26H,4-8,10,12-13H2,1-3H3/t16-,18+,19+,22-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate has a molecular weight of 429.43 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(3,4-dichlorophenyl)-7-hydroxyheptanoate is sourced from PubChem (CID 147937519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).