[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate

C29H39NO6S2 — CID 54688864

IUPAC[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate
SMILESCCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)cc1C
InChIInChI=1S/C29H39NO6S2/c1-8-30-38(33,34)36-24-17-22(28(5,6)7)25(16-20(24)4)37-26-23(31)18-29(19(2)3,35-27(26)32)15-14-21-12-10-9-11-13-21/h9-13,16-17,19,30-31H,8,14-15,18H2,1-7H3
InChIKeyNUKYHIIISYBBFK-UHFFFAOYSA-N
MW561.77 g/mol
LogP6.36
Rot. Bonds10

About [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate

[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate (PubChem CID 54688864) has the molecular formula C29H39NO6S2 and a molecular weight of 561.77 g/mol. Its IUPAC name is [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate.

Molecular Properties

Compound Name[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate
PubChem CID54688864
Molecular FormulaC29H39NO6S2
Molecular Weight561.77 g/mol
Exact Mass561.22
IUPAC Name[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate
SMILESCCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)cc1C
InChIInChI=1S/C29H39NO6S2/c1-8-30-38(33,34)36-24-17-22(28(5,6)7)25(16-20(24)4)37-26-23(31)18-29(19(2)3,35-27(26)32)15-14-21-12-10-9-11-13-21/h9-13,16-17,19,30-31H,8,14-15,18H2,1-7H3
InChIKeyNUKYHIIISYBBFK-UHFFFAOYSA-N
XLogP6.36
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate?
The IUPAC name of [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate (CID 54688864) is [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate.
What is the SMILES notation for [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate?
The canonical SMILES for [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate is CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)cc1C.
What is the InChIKey of [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate?
The InChIKey is NUKYHIIISYBBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO6S2/c1-8-30-38(33,34)36-24-17-22(28(5,6)7)25(16-20(24)4)37-26-23(31)18-29(19(2)3,35-27(26)32)15-14-21-12-10-9-11-13-21/h9-13,16-17,19,30-31H,8,14-15,18H2,1-7H3.
What are the key properties of [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate?
[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate has a molecular weight of 561.77 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate is sourced from PubChem (CID 54688864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).