diethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate

C32H34O12 — CID 67768305

IUPACdiethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(c2ccc(C#Cc3ccc(C4O[C@@H](C(=O)OCC)[C@H](C(=O)OCC)O4)cc3)cc2)O[C@H]1C(=O)OCC
InChIInChI=1S/C32H34O12/c1-5-37-27(33)23-24(28(34)38-6-2)42-31(41-23)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)32-43-25(29(35)39-7-3)26(44-32)30(36)40-8-4/h11-18,23-26,31-32H,5-8H2,1-4H3/t23-,24-,25-,26-/m1/s1
InChIKeyJESTXTUOLKNXQG-VEYUFSJPSA-N
MW610.61 g/mol
LogP2.90
Rot. Bonds10

About diethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate

diethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 67768305) has the molecular formula C32H34O12 and a molecular weight of 610.61 g/mol. Its IUPAC name is diethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
PubChem CID67768305
Molecular FormulaC32H34O12
Molecular Weight610.61 g/mol
Exact Mass610.21
IUPAC Namediethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(c2ccc(C#Cc3ccc(C4O[C@@H](C(=O)OCC)[C@H](C(=O)OCC)O4)cc3)cc2)O[C@H]1C(=O)OCC
InChIInChI=1S/C32H34O12/c1-5-37-27(33)23-24(28(34)38-6-2)42-31(41-23)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)32-43-25(29(35)39-7-3)26(44-32)30(36)40-8-4/h11-18,23-26,31-32H,5-8H2,1-4H3/t23-,24-,25-,26-/m1/s1
InChIKeyJESTXTUOLKNXQG-VEYUFSJPSA-N
XLogP2.90
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.61
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate (CID 67768305) is diethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)[C@@H]1OC(c2ccc(C#Cc3ccc(C4O[C@@H](C(=O)OCC)[C@H](C(=O)OCC)O4)cc3)cc2)O[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is JESTXTUOLKNXQG-VEYUFSJPSA-N. The full InChI is InChI=1S/C32H34O12/c1-5-37-27(33)23-24(28(34)38-6-2)42-31(41-23)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)32-43-25(29(35)39-7-3)26(44-32)30(36)40-8-4/h11-18,23-26,31-32H,5-8H2,1-4H3/t23-,24-,25-,26-/m1/s1.
What are the key properties of diethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 610.61 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-2-[4-[2-[4-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 67768305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).