prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate

C40H57NO11 — CID 167648246

About prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate

prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate (PubChem CID 167648246) has the molecular formula C40H57NO11 and a molecular weight of 729.90 g/mol. Its IUPAC name is prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate
• PubChem CID: 167648246
• Molecular Formula: C40H57NO11
• Molecular Weight: 729.90 g/mol
• Exact Mass: 729.40
• IUPAC Name: prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate
• SMILES: [3H]CCOC[C@@H]1O[C@@H](O[C@@H]2CCC[C@@H](C)C2O[C@@H]2OC(C)[C@@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)C(NC(=O)OCC=C)C(O)[C@H]1O
• InChI: InChI=1S/C40H57NO11/c1-6-21-46-40(44)41-32-34(43)33(42)31(24-45-7-2)51-38(32)50-30-20-14-15-25(3)35(30)52-39-37(48-23-29-18-12-9-13-19-29)36(26(4)27(5)49-39)47-22-28-16-10-8-11-17-28/h6,8-13,16-19,25-27,30-39,42-43H,1,7,14-15,20-24H2,2-5H3,(H,41,44)/t25-,26-,27?,30-,31+,32?,33+,34?,35?,36+,37?,38-,39+/m1/s1/i2T
• InChIKey: QEQMLQXULWIGGL-FNOCCKSKSA-N
• XLogP: 4.89
• TPSA: 143.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.90
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate?

The IUPAC name of prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate (CID 167648246) is prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate.

What is the SMILES notation for prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate?

The canonical SMILES for prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate is [3H]CCOC[C@@H]1O[C@@H](O[C@@H]2CCC[C@@H](C)C2O[C@@H]2OC(C)[C@@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)C(NC(=O)OCC=C)C(O)[C@H]1O.

What is the InChIKey of prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate?

The InChIKey is QEQMLQXULWIGGL-FNOCCKSKSA-N. The full InChI is InChI=1S/C40H57NO11/c1-6-21-46-40(44)41-32-34(43)33(42)31(24-45-7-2)51-38(32)50-30-20-14-15-25(3)35(30)52-39-37(48-23-29-18-12-9-13-19-29)36(26(4)27(5)49-39)47-22-28-16-10-8-11-17-28/h6,8-13,16-19,25-27,30-39,42-43H,1,7,14-15,20-24H2,2-5H3,(H,41,44)/t25-,26-,27?,30-,31+,32?,33+,34?,35?,36+,37?,38-,39+/m1/s1/i2T.

What are the key properties of prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate?

prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate has a molecular weight of 729.90 g/mol, XLogP of 4.89, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 167648246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).