[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate

C28H28FN3O9 — CID 23919059

IUPAC[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C28H28FN3O9/c1-37-25-24(41-27(35)31-19-12-6-3-7-13-19)23(40-26(34)30-18-10-4-2-5-11-18)22(21(16-33)38-25)39-28(36)32-20-14-8-9-17(29)15-20/h2-15,21-25,33H,16H2,1H3,(H,30,34)(H,31,35)(H,32,36)/t21-,22-,23+,24-,25+/m1/s1
InChIKeyOAICBADFGHURIF-RXFVIIJJSA-N
MW569.54 g/mol
LogP4.34
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate

[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate (PubChem CID 23919059) has the molecular formula C28H28FN3O9 and a molecular weight of 569.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate
PubChem CID23919059
Molecular FormulaC28H28FN3O9
Molecular Weight569.54 g/mol
Exact Mass569.18
IUPAC Name[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C28H28FN3O9/c1-37-25-24(41-27(35)31-19-12-6-3-7-13-19)23(40-26(34)30-18-10-4-2-5-11-18)22(21(16-33)38-25)39-28(36)32-20-14-8-9-17(29)15-20/h2-15,21-25,33H,16H2,1H3,(H,30,34)(H,31,35)(H,32,36)/t21-,22-,23+,24-,25+/m1/s1
InChIKeyOAICBADFGHURIF-RXFVIIJJSA-N
XLogP4.34
TPSA153.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.54
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate (CID 23919059) is [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate?
The InChIKey is OAICBADFGHURIF-RXFVIIJJSA-N. The full InChI is InChI=1S/C28H28FN3O9/c1-37-25-24(41-27(35)31-19-12-6-3-7-13-19)23(40-26(34)30-18-10-4-2-5-11-18)22(21(16-33)38-25)39-28(36)32-20-14-8-9-17(29)15-20/h2-15,21-25,33H,16H2,1H3,(H,30,34)(H,31,35)(H,32,36)/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate?
[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate has a molecular weight of 569.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 23919059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).