[(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate

C19H18Cl6FNO8 — CID 102508322

IUPAC[(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate
SMILESO=C(N[C@@H]1[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1F)OCC(Cl)(Cl)Cl
InChIInChI=1S/C19H18Cl6FNO8/c20-18(21,22)7-31-16(28)27-11-13(35-17(29)32-8-19(23,24)25)12-10(33-14(11)26)6-30-15(34-12)9-4-2-1-3-5-9/h1-5,10-15H,6-8H2,(H,27,28)/t10-,11-,12+,13-,14-,15?/m1/s1
InChIKeyVZAZEMPNCAFXLS-SPETUVNMSA-N
MW620.07 g/mol
LogP5.15
Rot. Bonds5

About [(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate

[(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate (PubChem CID 102508322) has the molecular formula C19H18Cl6FNO8 and a molecular weight of 620.07 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name[(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate
PubChem CID102508322
Molecular FormulaC19H18Cl6FNO8
Molecular Weight620.07 g/mol
Exact Mass616.91
IUPAC Name[(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate
SMILESO=C(N[C@@H]1[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1F)OCC(Cl)(Cl)Cl
InChIInChI=1S/C19H18Cl6FNO8/c20-18(21,22)7-31-16(28)27-11-13(35-17(29)32-8-19(23,24)25)12-10(33-14(11)26)6-30-15(34-12)9-4-2-1-3-5-9/h1-5,10-15H,6-8H2,(H,27,28)/t10-,11-,12+,13-,14-,15?/m1/s1
InChIKeyVZAZEMPNCAFXLS-SPETUVNMSA-N
XLogP5.15
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.07
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate with MolForge

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Related Compounds

2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 118437041
[(4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102047247
[(2R,4aR,6R,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 9H-fluoren-9-ylmethyl carbonate
CID 11061525
2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 135017387
2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-naphthalen-1-ylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 102490432
[(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
CID 91261038
[(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate
CID 139256548
[(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101107967
2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate
CID 118450137
[(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 162774489
[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3S)-3-phenylmethoxytetradecanoate
CID 11007297
[deuterio(phenyl)methyl] N-[(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 56606104

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate?
The IUPAC name of [(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate (CID 102508322) is [(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for [(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate?
The canonical SMILES for [(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate is O=C(N[C@@H]1[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1F)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate?
The InChIKey is VZAZEMPNCAFXLS-SPETUVNMSA-N. The full InChI is InChI=1S/C19H18Cl6FNO8/c20-18(21,22)7-31-16(28)27-11-13(35-17(29)32-8-19(23,24)25)12-10(33-14(11)26)6-30-15(34-12)9-4-2-1-3-5-9/h1-5,10-15H,6-8H2,(H,27,28)/t10-,11-,12+,13-,14-,15?/m1/s1.
What are the key properties of [(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate?
[(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate has a molecular weight of 620.07 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 102508322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).