[(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate

C27H38Cl3NO7SSi — CID 101475255

IUPAC[(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2OC(Sc2ccccc2)[C@@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C27H38Cl3NO7SSi/c1-16(32)13-14-19(33)37-22-20(31-24(34)27(28,29)30)23(39-17-11-9-8-10-12-17)36-18-15-35-40(25(2,3)4,26(5,6)7)38-21(18)22/h8-12,18,20-23H,13-15H2,1-7H3,(H,31,34)/t18-,20-,21-,22-,23?/m1/s1
InChIKeyCACDARLIBDQDRU-RIMZCNCMSA-N
MW655.11 g/mol
LogP6.10
Rot. Bonds7

About [(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate

[(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate (PubChem CID 101475255) has the molecular formula C27H38Cl3NO7SSi and a molecular weight of 655.11 g/mol. Its IUPAC name is [(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate
PubChem CID101475255
Molecular FormulaC27H38Cl3NO7SSi
Molecular Weight655.11 g/mol
Exact Mass653.12
IUPAC Name[(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2OC(Sc2ccccc2)[C@@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C27H38Cl3NO7SSi/c1-16(32)13-14-19(33)37-22-20(31-24(34)27(28,29)30)23(39-17-11-9-8-10-12-17)36-18-15-35-40(25(2,3)4,26(5,6)7)38-21(18)22/h8-12,18,20-23H,13-15H2,1-7H3,(H,31,34)/t18-,20-,21-,22-,23?/m1/s1
InChIKeyCACDARLIBDQDRU-RIMZCNCMSA-N
XLogP6.10
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.11
LogP ≤ 56.10
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 [(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate?
The IUPAC name of [(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate (CID 101475255) is [(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate.
What is the SMILES notation for [(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate?
The canonical SMILES for [(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2OC(Sc2ccccc2)[C@@H]1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate?
The InChIKey is CACDARLIBDQDRU-RIMZCNCMSA-N. The full InChI is InChI=1S/C27H38Cl3NO7SSi/c1-16(32)13-14-19(33)37-22-20(31-24(34)27(28,29)30)23(39-17-11-9-8-10-12-17)36-18-15-35-40(25(2,3)4,26(5,6)7)38-21(18)22/h8-12,18,20-23H,13-15H2,1-7H3,(H,31,34)/t18-,20-,21-,22-,23?/m1/s1.
What are the key properties of [(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate?
[(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate has a molecular weight of 655.11 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,8R,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 4-oxopentanoate is sourced from PubChem (CID 101475255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).