[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate

C25H31NO7S2 — CID 54688043

IUPAC[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate
SMILESCc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(N)(=O)=O
InChIInChI=1S/C25H31NO7S2/c1-15-12-21(18(24(2,3)4)13-20(15)33-35(26,30)31)34-22-19(28)14-25(5,32-23(22)29)11-10-16-6-8-17(27)9-7-16/h6-9,12-13,27-28H,10-11,14H2,1-5H3,(H2,26,30,31)
InChIKeyQFJGUVHBOVWFLY-UHFFFAOYSA-N
MW521.66 g/mol
LogP4.78
Rot. Bonds7

About [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate (PubChem CID 54688043) has the molecular formula C25H31NO7S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate.

Molecular Properties

Compound Name[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate
PubChem CID54688043
Molecular FormulaC25H31NO7S2
Molecular Weight521.66 g/mol
Exact Mass521.15
IUPAC Name[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate
SMILESCc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(N)(=O)=O
InChIInChI=1S/C25H31NO7S2/c1-15-12-21(18(24(2,3)4)13-20(15)33-35(26,30)31)34-22-19(28)14-25(5,32-23(22)29)11-10-16-6-8-17(27)9-7-16/h6-9,12-13,27-28H,10-11,14H2,1-5H3,(H2,26,30,31)
InChIKeyQFJGUVHBOVWFLY-UHFFFAOYSA-N
XLogP4.78
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate?
The IUPAC name of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate (CID 54688043) is [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate.
What is the SMILES notation for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate?
The canonical SMILES for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate is Cc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(N)(=O)=O.
What is the InChIKey of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate?
The InChIKey is QFJGUVHBOVWFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7S2/c1-15-12-21(18(24(2,3)4)13-20(15)33-35(26,30)31)34-22-19(28)14-25(5,32-23(22)29)11-10-16-6-8-17(27)9-7-16/h6-9,12-13,27-28H,10-11,14H2,1-5H3,(H2,26,30,31).
What are the key properties of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate?
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate has a molecular weight of 521.66 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate is sourced from PubChem (CID 54688043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).