2-methylpropyl 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 58950458

IUPAC2-methylpropyl 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)COC(=O)NC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C24H26ClF2NO6S/c1-14(2)12-34-23(29)28-11-20-17-13-33-22-19(27)8-7-18(26)21(22)24(17,9-10-32-20)35(30,31)16-5-3-15(25)4-6-16/h3-8,14,17,20H,9-13H2,1-2H3,(H,28,29)/t17-,20-,24-/m0/s1
InChIKeyHLNKAYHYDCKAFV-REIDKSKDSA-N
MW529.99 g/mol
LogP4.47
Rot. Bonds6

About 2-methylpropyl 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

2-methylpropyl 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 58950458) has the molecular formula C24H26ClF2NO6S and a molecular weight of 529.99 g/mol. Its IUPAC name is 2-methylpropyl 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 Name2-methylpropyl 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 CID58950458
Molecular FormulaC24H26ClF2NO6S
Molecular Weight529.99 g/mol
Exact Mass529.11
IUPAC Name2-methylpropyl 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)COC(=O)NC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C24H26ClF2NO6S/c1-14(2)12-34-23(29)28-11-20-17-13-33-22-19(27)8-7-18(26)21(22)24(17,9-10-32-20)35(30,31)16-5-3-15(25)4-6-16/h3-8,14,17,20H,9-13H2,1-2H3,(H,28,29)/t17-,20-,24-/m0/s1
InChIKeyHLNKAYHYDCKAFV-REIDKSKDSA-N
XLogP4.47
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.99
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 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 2-methylpropyl 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 2-methylpropyl 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 58950458) is 2-methylpropyl 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 2-methylpropyl 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 2-methylpropyl 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)COC(=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 2-methylpropyl 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 HLNKAYHYDCKAFV-REIDKSKDSA-N. The full InChI is InChI=1S/C24H26ClF2NO6S/c1-14(2)12-34-23(29)28-11-20-17-13-33-22-19(27)8-7-18(26)21(22)24(17,9-10-32-20)35(30,31)16-5-3-15(25)4-6-16/h3-8,14,17,20H,9-13H2,1-2H3,(H,28,29)/t17-,20-,24-/m0/s1.
What are the key properties of 2-methylpropyl 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?
2-methylpropyl 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 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 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 58950458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).