benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate

C43H37NO11 — CID 70394077

IUPACbenzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate
SMILESO=C(OC[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](CO)N1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C43H37NO11/c45-26-34-36(53-40(47)31-20-10-3-11-21-31)38(55-42(49)33-24-14-5-15-25-33)37(54-41(48)32-22-12-4-13-23-32)35(28-51-39(46)30-18-8-2-9-19-30)44(34)43(50)52-27-29-16-6-1-7-17-29/h1-25,34-38,45H,26-28H2/t34-,35-,36+,37-,38-/m1/s1
InChIKeyLJDXCHOUULTBKR-JTDOPDNRSA-N
MW743.77 g/mol
LogP5.90
Rot. Bonds12

About benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate

benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 70394077) has the molecular formula C43H37NO11 and a molecular weight of 743.77 g/mol. Its IUPAC name is benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID70394077
Molecular FormulaC43H37NO11
Molecular Weight743.77 g/mol
Exact Mass743.24
IUPAC Namebenzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate
SMILESO=C(OC[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](CO)N1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C43H37NO11/c45-26-34-36(53-40(47)31-20-10-3-11-21-31)38(55-42(49)33-24-14-5-15-25-33)37(54-41(48)32-22-12-4-13-23-32)35(28-51-39(46)30-18-8-2-9-19-30)44(34)43(50)52-27-29-16-6-1-7-17-29/h1-25,34-38,45H,26-28H2/t34-,35-,36+,37-,38-/m1/s1
InChIKeyLJDXCHOUULTBKR-JTDOPDNRSA-N
XLogP5.90
TPSA154.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.77
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate (CID 70394077) is benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate is O=C(OC[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](CO)N1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is LJDXCHOUULTBKR-JTDOPDNRSA-N. The full InChI is InChI=1S/C43H37NO11/c45-26-34-36(53-40(47)31-20-10-3-11-21-31)38(55-42(49)33-24-14-5-15-25-33)37(54-41(48)32-22-12-4-13-23-32)35(28-51-39(46)30-18-8-2-9-19-30)44(34)43(50)52-27-29-16-6-1-7-17-29/h1-25,34-38,45H,26-28H2/t34-,35-,36+,37-,38-/m1/s1.
What are the key properties of benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate?
benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 743.77 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 70394077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).