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

C30H33N3O10 — CID 23975040

IUPAC[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate
SMILESCOc1cccc(C)c1NC(=O)O[C@H]1[C@H](OC(=O)Nc2ccccc2)[C@@H](OC(=O)Nc2ccccc2)[C@@H](OC)O[C@@H]1CO
InChIInChI=1S/C30H33N3O10/c1-18-11-10-16-21(38-2)23(18)33-30(37)41-24-22(17-34)40-27(39-3)26(43-29(36)32-20-14-8-5-9-15-20)25(24)42-28(35)31-19-12-6-4-7-13-19/h4-16,22,24-27,34H,17H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)/t22-,24-,25+,26-,27+/m1/s1
InChIKeySSQIJYDWMNWNOX-INFWBLCHSA-N
MW595.61 g/mol
LogP4.52
Rot. Bonds9

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

[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate (PubChem CID 23975040) has the molecular formula C30H33N3O10 and a molecular weight of 595.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate
PubChem CID23975040
Molecular FormulaC30H33N3O10
Molecular Weight595.61 g/mol
Exact Mass595.22
IUPAC Name[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate
SMILESCOc1cccc(C)c1NC(=O)O[C@H]1[C@H](OC(=O)Nc2ccccc2)[C@@H](OC(=O)Nc2ccccc2)[C@@H](OC)O[C@@H]1CO
InChIInChI=1S/C30H33N3O10/c1-18-11-10-16-21(38-2)23(18)33-30(37)41-24-22(17-34)40-27(39-3)26(43-29(36)32-20-14-8-5-9-15-20)25(24)42-28(35)31-19-12-6-4-7-13-19/h4-16,22,24-27,34H,17H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)/t22-,24-,25+,26-,27+/m1/s1
InChIKeySSQIJYDWMNWNOX-INFWBLCHSA-N
XLogP4.52
TPSA162.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.61
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(2-methoxy-6-methylphenyl)carbamate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate (CID 23975040) is [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate is COc1cccc(C)c1NC(=O)O[C@H]1[C@H](OC(=O)Nc2ccccc2)[C@@H](OC(=O)Nc2ccccc2)[C@@H](OC)O[C@@H]1CO.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate?
The InChIKey is SSQIJYDWMNWNOX-INFWBLCHSA-N. The full InChI is InChI=1S/C30H33N3O10/c1-18-11-10-16-21(38-2)23(18)33-30(37)41-24-22(17-34)40-27(39-3)26(43-29(36)32-20-14-8-5-9-15-20)25(24)42-28(35)31-19-12-6-4-7-13-19/h4-16,22,24-27,34H,17H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)/t22-,24-,25+,26-,27+/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-(2-methoxy-6-methylphenyl)carbamate?
[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate has a molecular weight of 595.61 g/mol, XLogP of 4.52, 9 rotatable bonds, 4 hydrogen bond donors, and 10 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-(2-methoxy-6-methylphenyl)carbamate is sourced from PubChem (CID 23975040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).