[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate

C29H28F3N3O9 — CID 23863710

IUPAC[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C29H28F3N3O9/c1-40-25-24(44-28(39)34-19-10-6-3-7-11-19)23(43-27(38)33-18-8-4-2-5-9-18)22(21(16-36)41-25)42-26(37)35-20-14-12-17(13-15-20)29(30,31)32/h2-15,21-25,36H,16H2,1H3,(H,33,38)(H,34,39)(H,35,37)/t21-,22-,23+,24+,25+/m1/s1
InChIKeyVTBPZZVSTIPNBO-VAFBSOEGSA-N
MW619.55 g/mol
LogP5.22
Rot. Bonds8

About [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate

[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate (PubChem CID 23863710) has the molecular formula C29H28F3N3O9 and a molecular weight of 619.55 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate
PubChem CID23863710
Molecular FormulaC29H28F3N3O9
Molecular Weight619.55 g/mol
Exact Mass619.18
IUPAC Name[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C29H28F3N3O9/c1-40-25-24(44-28(39)34-19-10-6-3-7-11-19)23(43-27(38)33-18-8-4-2-5-9-18)22(21(16-36)41-25)42-26(37)35-20-14-12-17(13-15-20)29(30,31)32/h2-15,21-25,36H,16H2,1H3,(H,33,38)(H,34,39)(H,35,37)/t21-,22-,23+,24+,25+/m1/s1
InChIKeyVTBPZZVSTIPNBO-VAFBSOEGSA-N
XLogP5.22
TPSA153.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.55
LogP ≤ 55.22
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,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate?
The IUPAC name of [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate (CID 23863710) is [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate?
The InChIKey is VTBPZZVSTIPNBO-VAFBSOEGSA-N. The full InChI is InChI=1S/C29H28F3N3O9/c1-40-25-24(44-28(39)34-19-10-6-3-7-11-19)23(43-27(38)33-18-8-4-2-5-9-18)22(21(16-36)41-25)42-26(37)35-20-14-12-17(13-15-20)29(30,31)32/h2-15,21-25,36H,16H2,1H3,(H,33,38)(H,34,39)(H,35,37)/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate?
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate has a molecular weight of 619.55 g/mol, XLogP of 5.22, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-phenylcarbamate is sourced from PubChem (CID 23863710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).