2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C16H18Cl3NO7 — CID 101087559

IUPAC2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESO=C(N[C@H]1C(O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl3NO7/c17-16(18,19)7-25-15(23)20-10-11(21)12-9(26-13(10)22)6-24-14(27-12)8-4-2-1-3-5-8/h1-5,9-14,21-22H,6-7H2,(H,20,23)/t9-,10-,11-,12-,13?,14-/m1/s1
InChIKeyCQGHSMICOUMHFZ-ZZOOZXLSSA-N
MW442.68 g/mol
LogP1.64
Rot. Bonds3

About 2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 101087559) has the molecular formula C16H18Cl3NO7 and a molecular weight of 442.68 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
PubChem CID101087559
Molecular FormulaC16H18Cl3NO7
Molecular Weight442.68 g/mol
Exact Mass441.01
IUPAC Name2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESO=C(N[C@H]1C(O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl3NO7/c17-16(18,19)7-25-15(23)20-10-11(21)12-9(26-13(10)22)6-24-14(27-12)8-4-2-1-3-5-8/h1-5,9-14,21-22H,6-7H2,(H,20,23)/t9-,10-,11-,12-,13?,14-/m1/s1
InChIKeyCQGHSMICOUMHFZ-ZZOOZXLSSA-N
XLogP1.64
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.68
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 101087559) is 2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is O=C(N[C@H]1C(O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The InChIKey is CQGHSMICOUMHFZ-ZZOOZXLSSA-N. The full InChI is InChI=1S/C16H18Cl3NO7/c17-16(18,19)7-25-15(23)20-10-11(21)12-9(26-13(10)22)6-24-14(27-12)8-4-2-1-3-5-8/h1-5,9-14,21-22H,6-7H2,(H,20,23)/t9-,10-,11-,12-,13?,14-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 442.68 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2R,4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 101087559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).