[3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane

C25H26ClF2NO5SSi — CID 58950399

IUPAC[3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane
SMILESC[Si](C)(C)c1cc(C[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)no1
InChIInChI=1S/C25H26ClF2NO5SSi/c1-36(2,3)22-13-16(29-34-22)12-21-18-14-33-24-20(28)9-8-19(27)23(24)25(18,10-11-32-21)35(30,31)17-6-4-15(26)5-7-17/h4-9,13,18,21H,10-12,14H2,1-3H3/t18-,21-,25-/m0/s1
InChIKeyMSKDLXHWTNXZSX-HMHJJOSWSA-N
MW554.09 g/mol
LogP4.86
Rot. Bonds5

About [3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane

[3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane (PubChem CID 58950399) has the molecular formula C25H26ClF2NO5SSi and a molecular weight of 554.09 g/mol. Its IUPAC name is [3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane.

Molecular Properties

Compound Name[3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane
PubChem CID58950399
Molecular FormulaC25H26ClF2NO5SSi
Molecular Weight554.09 g/mol
Exact Mass553.10
IUPAC Name[3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane
SMILESC[Si](C)(C)c1cc(C[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)no1
InChIInChI=1S/C25H26ClF2NO5SSi/c1-36(2,3)22-13-16(29-34-22)12-21-18-14-33-24-20(28)9-8-19(27)23(24)25(18,10-11-32-21)35(30,31)17-6-4-15(26)5-7-17/h4-9,13,18,21H,10-12,14H2,1-3H3/t18-,21-,25-/m0/s1
InChIKeyMSKDLXHWTNXZSX-HMHJJOSWSA-N
XLogP4.86
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.09
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane?
The IUPAC name of [3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane (CID 58950399) is [3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane.
What is the SMILES notation for [3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane?
The canonical SMILES for [3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane is C[Si](C)(C)c1cc(C[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)no1.
What is the InChIKey of [3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane?
The InChIKey is MSKDLXHWTNXZSX-HMHJJOSWSA-N. The full InChI is InChI=1S/C25H26ClF2NO5SSi/c1-36(2,3)22-13-16(29-34-22)12-21-18-14-33-24-20(28)9-8-19(27)23(24)25(18,10-11-32-21)35(30,31)17-6-4-15(26)5-7-17/h4-9,13,18,21H,10-12,14H2,1-3H3/t18-,21-,25-/m0/s1.
What are the key properties of [3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane?
[3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane has a molecular weight of 554.09 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]-1,2-oxazol-5-yl]-trimethylsilane is sourced from PubChem (CID 58950399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).