methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

C30H24Cl3NO10 — CID 99652027

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
SMILES[H]/N=C(/O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C30H24Cl3NO10/c1-39-27(38)22-20(40-24(35)17-11-5-2-6-12-17)21(41-25(36)18-13-7-3-8-14-18)23(28(43-22)44-29(34)30(31,32)33)42-26(37)19-15-9-4-10-16-19/h2-16,20-23,28,34H,1H3/b34-29+/t20-,21-,22-,23+,28-/m0/s1
InChIKeyNEJKVTFPWPZGFX-ZVUKPHHBSA-N
MW664.88 g/mol
LogP4.93
Rot. Bonds8

About methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (PubChem CID 99652027) has the molecular formula C30H24Cl3NO10 and a molecular weight of 664.88 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
PubChem CID99652027
Molecular FormulaC30H24Cl3NO10
Molecular Weight664.88 g/mol
Exact Mass663.05
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
SMILES[H]/N=C(/O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C30H24Cl3NO10/c1-39-27(38)22-20(40-24(35)17-11-5-2-6-12-17)21(41-25(36)18-13-7-3-8-14-18)23(28(43-22)44-29(34)30(31,32)33)42-26(37)19-15-9-4-10-16-19/h2-16,20-23,28,34H,1H3/b34-29+/t20-,21-,22-,23+,28-/m0/s1
InChIKeyNEJKVTFPWPZGFX-ZVUKPHHBSA-N
XLogP4.93
TPSA147.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.88
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (CID 99652027) is methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is [H]/N=C(/O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The InChIKey is NEJKVTFPWPZGFX-ZVUKPHHBSA-N. The full InChI is InChI=1S/C30H24Cl3NO10/c1-39-27(38)22-20(40-24(35)17-11-5-2-6-12-17)21(41-25(36)18-13-7-3-8-14-18)23(28(43-22)44-29(34)30(31,32)33)42-26(37)19-15-9-4-10-16-19/h2-16,20-23,28,34H,1H3/b34-29+/t20-,21-,22-,23+,28-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate has a molecular weight of 664.88 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is sourced from PubChem (CID 99652027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).