[(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

C33H32Cl3NO8S — CID 11061525

IUPAC[(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
SMILESCCS[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C33H32Cl3NO8S/c1-2-46-30-26(37-31(38)42-18-33(34,35)36)28(27-25(43-30)17-40-29(44-27)19-10-4-3-5-11-19)45-32(39)41-16-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h3-15,24-30H,2,16-18H2,1H3,(H,37,38)/t25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyRQDSYETZMIIDGC-VHNXJUCRSA-N
MW709.04 g/mol
LogP7.38
Rot. Bonds8

About [(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

[(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 (PubChem CID 11061525) has the molecular formula C33H32Cl3NO8S and a molecular weight of 709.04 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11061525
Molecular FormulaC33H32Cl3NO8S
Molecular Weight709.04 g/mol
Exact Mass707.09
IUPAC Name[(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
SMILESCCS[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C33H32Cl3NO8S/c1-2-46-30-26(37-31(38)42-18-33(34,35)36)28(27-25(43-30)17-40-29(44-27)19-10-4-3-5-11-19)45-32(39)41-16-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h3-15,24-30H,2,16-18H2,1H3,(H,37,38)/t25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyRQDSYETZMIIDGC-VHNXJUCRSA-N
XLogP7.38
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.04
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 91393491
9H-fluoren-9-ylmethyl [(8R)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] carbonate
CID 59142010
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 9H-fluoren-9-ylmethyl carbonate
CID 11456129
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
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
[(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11302672
[(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,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] formate
CID 100924061
[(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
(2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 86651903
4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid
CID 85342909

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCS[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(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?
The InChIKey is RQDSYETZMIIDGC-VHNXJUCRSA-N. The full InChI is InChI=1S/C33H32Cl3NO8S/c1-2-46-30-26(37-31(38)42-18-33(34,35)36)28(27-25(43-30)17-40-29(44-27)19-10-4-3-5-11-19)45-32(39)41-16-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h3-15,24-30H,2,16-18H2,1H3,(H,37,38)/t25-,26-,27-,28-,29-,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 709.04 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11061525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).