dibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate

C31H37NO10 — CID 3123307

IUPACdibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate
SMILESCC1(C)OC2OC(C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C31H37NO10/c1-30(2)39-23-24(40-30)26-29(42-31(3,4)41-26)38-25(23)27(34)32-21(28(35)37-18-20-13-9-6-10-14-20)15-16-22(33)36-17-19-11-7-5-8-12-19/h5-14,21,23-26,29H,15-18H2,1-4H3,(H,32,34)
InChIKeyMOUPYPMMLSEMOS-UHFFFAOYSA-N
MW583.63 g/mol
LogP3.13
Rot. Bonds10

About dibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate

dibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate (PubChem CID 3123307) has the molecular formula C31H37NO10 and a molecular weight of 583.63 g/mol. Its IUPAC name is dibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate
PubChem CID3123307
Molecular FormulaC31H37NO10
Molecular Weight583.63 g/mol
Exact Mass583.24
IUPAC Namedibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate
SMILESCC1(C)OC2OC(C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C31H37NO10/c1-30(2)39-23-24(40-30)26-29(42-31(3,4)41-26)38-25(23)27(34)32-21(28(35)37-18-20-13-9-6-10-14-20)15-16-22(33)36-17-19-11-7-5-8-12-19/h5-14,21,23-26,29H,15-18H2,1-4H3,(H,32,34)
InChIKeyMOUPYPMMLSEMOS-UHFFFAOYSA-N
XLogP3.13
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.63
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate?
The IUPAC name of dibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate (CID 3123307) is dibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate.
What is the SMILES notation for dibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate?
The canonical SMILES for dibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate is CC1(C)OC2OC(C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C3OC(C)(C)OC3C2O1.
What is the InChIKey of dibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate?
The InChIKey is MOUPYPMMLSEMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO10/c1-30(2)39-23-24(40-30)26-29(42-31(3,4)41-26)38-25(23)27(34)32-21(28(35)37-18-20-13-9-6-10-14-20)15-16-22(33)36-17-19-11-7-5-8-12-19/h5-14,21,23-26,29H,15-18H2,1-4H3,(H,32,34).
What are the key properties of dibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate?
dibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate has a molecular weight of 583.63 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]pentanedioate is sourced from PubChem (CID 3123307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).