[(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C26H38Cl3NO8Si — CID 131632953

IUPAC[(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H38Cl3NO8Si/c1-15(2)25(4,5)39(6,7)38-23-19(30-24(32)34-14-26(27,28)29)21(35-16(3)31)20-18(36-23)13-33-22(37-20)17-11-9-8-10-12-17/h8-12,15,18-23H,13-14H2,1-7H3,(H,30,32)/t18-,19-,20-,21-,22-,23+/m1/s1
InChIKeyNPJNJWCHEVSBCR-RCQJKQRMSA-N
MW627.03 g/mol
LogP5.88
Rot. Bonds8

About [(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 131632953) has the molecular formula C26H38Cl3NO8Si and a molecular weight of 627.03 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID131632953
Molecular FormulaC26H38Cl3NO8Si
Molecular Weight627.03 g/mol
Exact Mass625.14
IUPAC Name[(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H38Cl3NO8Si/c1-15(2)25(4,5)39(6,7)38-23-19(30-24(32)34-14-26(27,28)29)21(35-16(3)31)20-18(36-23)13-33-22(37-20)17-11-9-8-10-12-17/h8-12,15,18-23H,13-14H2,1-7H3,(H,30,32)/t18-,19-,20-,21-,22-,23+/m1/s1
InChIKeyNPJNJWCHEVSBCR-RCQJKQRMSA-N
XLogP5.88
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.03
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate with MolForge

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Related Compounds

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CID 101269253

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 131632953) is [(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CC(=O)O[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.
What is the InChIKey of [(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is NPJNJWCHEVSBCR-RCQJKQRMSA-N. The full InChI is InChI=1S/C26H38Cl3NO8Si/c1-15(2)25(4,5)39(6,7)38-23-19(30-24(32)34-14-26(27,28)29)21(35-16(3)31)20-18(36-23)13-33-22(37-20)17-11-9-8-10-12-17/h8-12,15,18-23H,13-14H2,1-7H3,(H,30,32)/t18-,19-,20-,21-,22-,23+/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 627.03 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8R,8aS)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 131632953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).