dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate

C36H48O8 — CID 170690730

IUPACdimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H](c2ccc(CCCCOC(=O)C(C)C)cc2)[C@H]1c1ccc(CCCCOC(=O)C(C)C)cc1
InChIInChI=1S/C36H48O8/c1-23(2)33(37)43-21-9-7-11-25-13-17-27(18-14-25)29-30(32(36(40)42-6)31(29)35(39)41-5)28-19-15-26(16-20-28)12-8-10-22-44-34(38)24(3)4/h13-20,23-24,29-32H,7-12,21-22H2,1-6H3/t29-,30+,31+,32-
InChIKeyREHOSXAFNUELEY-UTRLAFKGSA-N
MW608.77 g/mol
LogP6.19
Rot. Bonds16

About dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate

dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate (PubChem CID 170690730) has the molecular formula C36H48O8 and a molecular weight of 608.77 g/mol. Its IUPAC name is dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate
PubChem CID170690730
Molecular FormulaC36H48O8
Molecular Weight608.77 g/mol
Exact Mass608.33
IUPAC Namedimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H](c2ccc(CCCCOC(=O)C(C)C)cc2)[C@H]1c1ccc(CCCCOC(=O)C(C)C)cc1
InChIInChI=1S/C36H48O8/c1-23(2)33(37)43-21-9-7-11-25-13-17-27(18-14-25)29-30(32(36(40)42-6)31(29)35(39)41-5)28-19-15-26(16-20-28)12-8-10-22-44-34(38)24(3)4/h13-20,23-24,29-32H,7-12,21-22H2,1-6H3/t29-,30+,31+,32-
InChIKeyREHOSXAFNUELEY-UTRLAFKGSA-N
XLogP6.19
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate (CID 170690730) is dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H](c2ccc(CCCCOC(=O)C(C)C)cc2)[C@H]1c1ccc(CCCCOC(=O)C(C)C)cc1.
What is the InChIKey of dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate?
The InChIKey is REHOSXAFNUELEY-UTRLAFKGSA-N. The full InChI is InChI=1S/C36H48O8/c1-23(2)33(37)43-21-9-7-11-25-13-17-27(18-14-25)29-30(32(36(40)42-6)31(29)35(39)41-5)28-19-15-26(16-20-28)12-8-10-22-44-34(38)24(3)4/h13-20,23-24,29-32H,7-12,21-22H2,1-6H3/t29-,30+,31+,32-.
What are the key properties of dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate?
dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate has a molecular weight of 608.77 g/mol, XLogP of 6.19, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 170690730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).