cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate

C18H24O4 — CID 7054072

IUPACcis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@](C)(C(=O)Oc2ccccc2)C1(C)C
InChIInChI=1S/C18H24O4/c1-5-21-15(19)14-11-12-18(4,17(14,2)3)16(20)22-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3/t14-,18-/m0/s1
InChIKeyXCRWGOGPEPOQEN-KSSFIOAISA-N
MW304.39 g/mol
LogP3.60
Rot. Bonds4

About cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate

cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (PubChem CID 7054072) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Namecis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
PubChem CID7054072
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namecis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@](C)(C(=O)Oc2ccccc2)C1(C)C
InChIInChI=1S/C18H24O4/c1-5-21-15(19)14-11-12-18(4,17(14,2)3)16(20)22-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3/t14-,18-/m0/s1
InChIKeyXCRWGOGPEPOQEN-KSSFIOAISA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 11645188
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 124820928
4-O-ethyl 1-O-phenyl piperidine-1,4-dicarboxylate
CID 3851418
triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide
CID 135121827
ethyl 5-benzyl-5-azaspiro[2.5]octane-8-carboxylate
CID 135289880
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 580412
phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 18834306
ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate
CID 97357628

Frequently Asked Questions

What is the IUPAC name of cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The IUPAC name of cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (CID 7054072) is cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is CCOC(=O)[C@@H]1CC[C@@](C)(C(=O)Oc2ccccc2)C1(C)C.
What is the InChIKey of cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The InChIKey is XCRWGOGPEPOQEN-KSSFIOAISA-N. The full InChI is InChI=1S/C18H24O4/c1-5-21-15(19)14-11-12-18(4,17(14,2)3)16(20)22-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3/t14-,18-/m0/s1.
What are the key properties of cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 7054072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).