3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate

C49H48O16 — CID 147228306

IUPAC3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate
SMILESC=CCOC(=O)c1cccc(C(=O)OCC(CC)(COC(=O)c2cccc(C(=O)OCC=C)c2)COC(=O)c2cccc(C(=O)OCC(C)OC(=O)c3cccc(C(=O)OCC)c3)c2)c1
InChIInChI=1S/C49H48O16/c1-6-22-59-42(51)34-15-10-18-37(24-34)45(54)62-29-49(8-3,30-63-46(55)38-19-11-16-35(25-38)43(52)60-23-7-2)31-64-47(56)39-20-12-17-36(26-39)44(53)61-28-32(5)65-48(57)40-21-13-14-33(27-40)41(50)58-9-4/h6-7,10-21,24-27,32H,1-2,8-9,22-23,28-31H2,3-5H3
InChIKeyCIKCJYLIZBCYSB-UHFFFAOYSA-N
MW892.91 g/mol
LogP7.22
Rot. Bonds23

About 3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate

3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate (PubChem CID 147228306) has the molecular formula C49H48O16 and a molecular weight of 892.91 g/mol. Its IUPAC name is 3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate
PubChem CID147228306
Molecular FormulaC49H48O16
Molecular Weight892.91 g/mol
Exact Mass892.29
IUPAC Name3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate
SMILESC=CCOC(=O)c1cccc(C(=O)OCC(CC)(COC(=O)c2cccc(C(=O)OCC=C)c2)COC(=O)c2cccc(C(=O)OCC(C)OC(=O)c3cccc(C(=O)OCC)c3)c2)c1
InChIInChI=1S/C49H48O16/c1-6-22-59-42(51)34-15-10-18-37(24-34)45(54)62-29-49(8-3,30-63-46(55)38-19-11-16-35(25-38)43(52)60-23-7-2)31-64-47(56)39-20-12-17-36(26-39)44(53)61-28-32(5)65-48(57)40-21-13-14-33(27-40)41(50)58-9-4/h6-7,10-21,24-27,32H,1-2,8-9,22-23,28-31H2,3-5H3
InChIKeyCIKCJYLIZBCYSB-UHFFFAOYSA-N
XLogP7.22
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.91
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
diethyl benzene-1,3-dicarboxylate
CID 12491
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
prop-2-enyl 3-phenylbenzoate
CID 22594829
ethyl 3-acetylbenzoate
CID 11298463
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
prop-2-enyl 3-aminobenzoate;hydrochloride
CID 18930598
3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate
CID 166055653
ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028

Frequently Asked Questions

What is the IUPAC name of 3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate (CID 147228306) is 3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate is C=CCOC(=O)c1cccc(C(=O)OCC(CC)(COC(=O)c2cccc(C(=O)OCC=C)c2)COC(=O)c2cccc(C(=O)OCC(C)OC(=O)c3cccc(C(=O)OCC)c3)c2)c1.
What is the InChIKey of 3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate?
The InChIKey is CIKCJYLIZBCYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48O16/c1-6-22-59-42(51)34-15-10-18-37(24-34)45(54)62-29-49(8-3,30-63-46(55)38-19-11-16-35(25-38)43(52)60-23-7-2)31-64-47(56)39-20-12-17-36(26-39)44(53)61-28-32(5)65-48(57)40-21-13-14-33(27-40)41(50)58-9-4/h6-7,10-21,24-27,32H,1-2,8-9,22-23,28-31H2,3-5H3.
What are the key properties of 3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate?
3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate has a molecular weight of 892.91 g/mol, XLogP of 7.22, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 147228306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).