[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate

C26H38O3 — CID 23247027

IUPAC[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate
SMILESCOc1ccc(C[C@H]2[C@H]3CC[C@@](C)([C@@H]2OC(=O)[C@@H](C)C2CCCC2)C3(C)C)cc1
InChIInChI=1S/C26H38O3/c1-17(19-8-6-7-9-19)24(27)29-23-21(16-18-10-12-20(28-5)13-11-18)22-14-15-26(23,4)25(22,2)3/h10-13,17,19,21-23H,6-9,14-16H2,1-5H3/t17-,21-,22+,23+,26-/m0/s1
InChIKeyLEPDNSUTBHPSPC-UFVGYYCFSA-N
MW398.59 g/mol
LogP6.05
Rot. Bonds6

About [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate

[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate (PubChem CID 23247027) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate
PubChem CID23247027
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate
SMILESCOc1ccc(C[C@H]2[C@H]3CC[C@@](C)([C@@H]2OC(=O)[C@@H](C)C2CCCC2)C3(C)C)cc1
InChIInChI=1S/C26H38O3/c1-17(19-8-6-7-9-19)24(27)29-23-21(16-18-10-12-20(28-5)13-11-18)22-14-15-26(23,4)25(22,2)3/h10-13,17,19,21-23H,6-9,14-16H2,1-5H3/t17-,21-,22+,23+,26-/m0/s1
InChIKeyLEPDNSUTBHPSPC-UFVGYYCFSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate with MolForge

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Related Compounds

[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate
CID 102271351
tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate
CID 10011564
(4-methoxyphenyl)methyl 2-amino-2-cyclopropylacetate
CID 62695261
methyl 2-cyclopentyl-3-(4-methoxyphenoxy)propanoate
CID 117245908
[2-[(4-methoxyphenyl)methyl]-3,3-dimethylcyclohexyl]methanol
CID 10956370
2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propanamide
CID 47091693
N-cyclopentyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]propanamide
CID 60541932
2-[(4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 13024939
[2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate
CID 101456370
2-cyclopentyl-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 110355667
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 61304508
1-cyclooctyl-3-(4-methoxyphenyl)propan-1-ol
CID 80603730

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate?
The IUPAC name of [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate (CID 23247027) is [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate.
What is the SMILES notation for [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate?
The canonical SMILES for [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate is COc1ccc(C[C@H]2[C@H]3CC[C@@](C)([C@@H]2OC(=O)[C@@H](C)C2CCCC2)C3(C)C)cc1.
What is the InChIKey of [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate?
The InChIKey is LEPDNSUTBHPSPC-UFVGYYCFSA-N. The full InChI is InChI=1S/C26H38O3/c1-17(19-8-6-7-9-19)24(27)29-23-21(16-18-10-12-20(28-5)13-11-18)22-14-15-26(23,4)25(22,2)3/h10-13,17,19,21-23H,6-9,14-16H2,1-5H3/t17-,21-,22+,23+,26-/m0/s1.
What are the key properties of [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate?
[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate has a molecular weight of 398.59 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate is sourced from PubChem (CID 23247027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).