trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate

C24H22O5 — CID 1150733

IUPACtrans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate
SMILESCOC(=O)C1[C@H](c2ccccc2)C(C(=O)OCc2ccco2)[C@H]1c1ccccc1
InChIInChI=1S/C24H22O5/c1-27-23(25)21-19(16-9-4-2-5-10-16)22(20(21)17-11-6-3-7-12-17)24(26)29-15-18-13-8-14-28-18/h2-14,19-22H,15H2,1H3/t19-,20-,21?,22?/m0/s1
InChIKeyITOVSSYSAXUENV-PHZLKFDYSA-N
MW390.44 g/mol
LogP4.31
Rot. Bonds6

About trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate

trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate (PubChem CID 1150733) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Nametrans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate
PubChem CID1150733
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Nametrans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate
SMILESCOC(=O)C1[C@H](c2ccccc2)C(C(=O)OCc2ccco2)[C@H]1c1ccccc1
InChIInChI=1S/C24H22O5/c1-27-23(25)21-19(16-9-4-2-5-10-16)22(20(21)17-11-6-3-7-12-17)24(26)29-15-18-13-8-14-28-18/h2-14,19-22H,15H2,1H3/t19-,20-,21?,22?/m0/s1
InChIKeyITOVSSYSAXUENV-PHZLKFDYSA-N
XLogP4.31
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate with MolForge

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Related Compounds

cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150
trans-(2R,4R)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275154
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
furan-2-ylmethyl 2-methoxyacetate
CID 134852986
furan-2-ylmethyl 2-(methylamino)acetate
CID 70320956
benzyl N-(furan-2-ylmethyl)carbamate
CID 10220238
ethyl (1S,2R,3R)-2-benzoyl-3-(furan-2-carbonyl)cyclopropane-1-carboxylate
CID 102387076
trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid
CID 95224847
furan-2-ylmethyl N,N-diphenylcarbamate
CID 4257643

Frequently Asked Questions

What is the IUPAC name of trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate?
The IUPAC name of trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate (CID 1150733) is trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate.
What is the SMILES notation for trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate?
The canonical SMILES for trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate is COC(=O)C1[C@H](c2ccccc2)C(C(=O)OCc2ccco2)[C@H]1c1ccccc1.
What is the InChIKey of trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate?
The InChIKey is ITOVSSYSAXUENV-PHZLKFDYSA-N. The full InChI is InChI=1S/C24H22O5/c1-27-23(25)21-19(16-9-4-2-5-10-16)22(20(21)17-11-6-3-7-12-17)24(26)29-15-18-13-8-14-28-18/h2-14,19-22H,15H2,1H3/t19-,20-,21?,22?/m0/s1.
What are the key properties of trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate?
trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate has a molecular weight of 390.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 1150733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).