1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate

C26H38O4 — CID 102462320

IUPAC1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate
SMILESCOc1ccc([C@H]2CCO[C@@H]2C(=O)OC(C)(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C26H38O4/c1-26(20-9-5-3-6-10-20,21-11-7-4-8-12-21)30-25(27)24-23(17-18-29-24)19-13-15-22(28-2)16-14-19/h13-16,20-21,23-24H,3-12,17-18H2,1-2H3/t23-,24+/m1/s1
InChIKeyIPJFUJXYXHXSIE-RPWUZVMVSA-N
MW414.59 g/mol
LogP6.03
Rot. Bonds6

About 1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate

1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate (PubChem CID 102462320) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate.

Molecular Properties

Compound Name1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate
PubChem CID102462320
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate
SMILESCOc1ccc([C@H]2CCO[C@@H]2C(=O)OC(C)(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C26H38O4/c1-26(20-9-5-3-6-10-20,21-11-7-4-8-12-21)30-25(27)24-23(17-18-29-24)19-13-15-22(28-2)16-14-19/h13-16,20-21,23-24H,3-12,17-18H2,1-2H3/t23-,24+/m1/s1
InChIKeyIPJFUJXYXHXSIE-RPWUZVMVSA-N
XLogP6.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
CID 11054002
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
1-methoxy-4-[(1S,2R)-2-methoxycyclohexyl]benzene
CID 138979383
methyl (3R,4R)-4-[4-(oxan-2-yloxy)phenyl]oxane-3-carboxylate
CID 68545486
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 72815396
[1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium
CID 159906385
[7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone
CID 101428155
2-cyclohexylpropan-2-yl 3-methoxybenzoate
CID 139665824

Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate?
The IUPAC name of 1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate (CID 102462320) is 1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate.
What is the SMILES notation for 1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate?
The canonical SMILES for 1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate is COc1ccc([C@H]2CCO[C@@H]2C(=O)OC(C)(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of 1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate?
The InChIKey is IPJFUJXYXHXSIE-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H38O4/c1-26(20-9-5-3-6-10-20,21-11-7-4-8-12-21)30-25(27)24-23(17-18-29-24)19-13-15-22(28-2)16-14-19/h13-16,20-21,23-24H,3-12,17-18H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of 1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate?
1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate has a molecular weight of 414.59 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexylethyl (2S,3R)-3-(4-methoxyphenyl)oxolane-2-carboxylate is sourced from PubChem (CID 102462320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).