dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate

C26H32O10 — CID 122215201

IUPACdimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H32O10/c1-29-15-9-13(10-16(30-2)23(15)33-5)19-20(22(26(28)36-8)21(19)25(27)35-7)14-11-17(31-3)24(34-6)18(12-14)32-4/h9-12,19-22H,1-8H3/t19-,20-,21+,22+/m1/s1
InChIKeyXEZKFGAKNSPPAI-CZYKHXBRSA-N
MW504.53 g/mol
LogP3.20
Rot. Bonds10

About dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate

dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate (PubChem CID 122215201) has the molecular formula C26H32O10 and a molecular weight of 504.53 g/mol. Its IUPAC name is dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate
PubChem CID122215201
Molecular FormulaC26H32O10
Molecular Weight504.53 g/mol
Exact Mass504.20
IUPAC Namedimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H32O10/c1-29-15-9-13(10-16(30-2)23(15)33-5)19-20(22(26(28)36-8)21(19)25(27)35-7)14-11-17(31-3)24(34-6)18(12-14)32-4/h9-12,19-22H,1-8H3/t19-,20-,21+,22+/m1/s1
InChIKeyXEZKFGAKNSPPAI-CZYKHXBRSA-N
XLogP3.20
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 42563978
1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82122753
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
methyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5162709
methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate
CID 56926314
dimethyl 1-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1094439
[2,5-bis(3,4,5-trimethoxyphenyl)cyclopentyl] acetate
CID 19887993
2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66899180
dimethyl 2-oxo-5-(2,4,5-trimethoxyphenyl)oxolane-3,4-dicarboxylate
CID 3840659
methyl (2S,3R)-6-methyl-4-oxo-3-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate
CID 97037909
(5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone
CID 16658624
ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate
CID 119054760

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate (CID 122215201) is dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate?
The InChIKey is XEZKFGAKNSPPAI-CZYKHXBRSA-N. The full InChI is InChI=1S/C26H32O10/c1-29-15-9-13(10-16(30-2)23(15)33-5)19-20(22(26(28)36-8)21(19)25(27)35-7)14-11-17(31-3)24(34-6)18(12-14)32-4/h9-12,19-22H,1-8H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate?
dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate has a molecular weight of 504.53 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 122215201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).