tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate

C24H26ClF2NO6S — CID 58950702

IUPACtert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C24H26ClF2NO6S/c1-23(2,3)34-22(29)28-12-19-16-13-33-21-18(27)9-8-17(26)20(21)24(16,10-11-32-19)35(30,31)15-6-4-14(25)5-7-15/h4-9,16,19H,10-13H2,1-3H3,(H,28,29)/t16-,19-,24-/m0/s1
InChIKeyUPLMRRSGIIRGPL-UXSWERMXSA-N
MW529.99 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate

tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate (PubChem CID 58950702) has the molecular formula C24H26ClF2NO6S and a molecular weight of 529.99 g/mol. Its IUPAC name is tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate
PubChem CID58950702
Molecular FormulaC24H26ClF2NO6S
Molecular Weight529.99 g/mol
Exact Mass529.11
IUPAC Nametert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C24H26ClF2NO6S/c1-23(2,3)34-22(29)28-12-19-16-13-33-21-18(27)9-8-17(26)20(21)24(16,10-11-32-19)35(30,31)15-6-4-14(25)5-7-15/h4-9,16,19H,10-13H2,1-3H3,(H,28,29)/t16-,19-,24-/m0/s1
InChIKeyUPLMRRSGIIRGPL-UXSWERMXSA-N
XLogP4.61
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.99
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate (CID 58950702) is tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
What is the InChIKey of tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate?
The InChIKey is UPLMRRSGIIRGPL-UXSWERMXSA-N. The full InChI is InChI=1S/C24H26ClF2NO6S/c1-23(2,3)34-22(29)28-12-19-16-13-33-21-18(27)9-8-17(26)20(21)24(16,10-11-32-19)35(30,31)15-6-4-14(25)5-7-15/h4-9,16,19H,10-13H2,1-3H3,(H,28,29)/t16-,19-,24-/m0/s1.
What are the key properties of tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate?
tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate has a molecular weight of 529.99 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl]carbamate is sourced from PubChem (CID 58950702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).