2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate

C30H46Cl3NO9 — CID 139983493

About 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate

2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate (PubChem CID 139983493) has the molecular formula C30H46Cl3NO9 and a molecular weight of 671.06 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate
• PubChem CID: 139983493
• Molecular Formula: C30H46Cl3NO9
• Molecular Weight: 671.06 g/mol
• Exact Mass: 669.22
• IUPAC Name: 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate
• SMILES: C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCC[C@@H](CCCCCCC)OCc2ccc(OC)cc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C30H46Cl3NO9/c1-4-6-7-8-9-10-23(41-19-21-11-13-22(38-3)14-12-21)15-17-39-27-25(34-29(37)42-20-30(31,32)33)28(40-16-5-2)43-24(18-35)26(27)36/h5,11-14,23-28,35-36H,2,4,6-10,15-20H2,1,3H3,(H,34,37)/t23-,24-,25-,26-,27-,28+/m1/s1
• InChIKey: QSUILFRSNVHXMU-PYFBZWTESA-N
• XLogP: 5.46
• TPSA: 124.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.06
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate (CID 139983493) is 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate is C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCC[C@@H](CCCCCCC)OCc2ccc(OC)cc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate?

The InChIKey is QSUILFRSNVHXMU-PYFBZWTESA-N. The full InChI is InChI=1S/C30H46Cl3NO9/c1-4-6-7-8-9-10-23(41-19-21-11-13-22(38-3)14-12-21)15-17-39-27-25(34-29(37)42-20-30(31,32)33)28(40-16-5-2)43-24(18-35)26(27)36/h5,11-14,23-28,35-36H,2,4,6-10,15-20H2,1,3H3,(H,34,37)/t23-,24-,25-,26-,27-,28+/m1/s1.

What are the key properties of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate?

2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate has a molecular weight of 671.06 g/mol, XLogP of 5.46, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate is sourced from PubChem (CID 139983493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).