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

C29H39NO7S2 — CID 54688861

IUPAC[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-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(CCc3ccc(O)cc3)(C(C)C)OC2=O)cc1C
InChIInChI=1S/C29H39NO7S2/c1-8-30-39(34,35)37-24-16-22(28(5,6)7)25(15-19(24)4)38-26-23(32)17-29(18(2)3,36-27(26)33)14-13-20-9-11-21(31)12-10-20/h9-12,15-16,18,30-32H,8,13-14,17H2,1-7H3
InChIKeyIPHQMQWXDXSQRY-UHFFFAOYSA-N
MW577.77 g/mol
LogP6.07
Rot. Bonds10

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

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate (PubChem CID 54688861) has the molecular formula C29H39NO7S2 and a molecular weight of 577.77 g/mol. Its IUPAC name is [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate.

Molecular Properties

Compound Name[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate
PubChem CID54688861
Molecular FormulaC29H39NO7S2
Molecular Weight577.77 g/mol
Exact Mass577.22
IUPAC Name[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-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(CCc3ccc(O)cc3)(C(C)C)OC2=O)cc1C
InChIInChI=1S/C29H39NO7S2/c1-8-30-39(34,35)37-24-16-22(28(5,6)7)25(15-19(24)4)38-26-23(32)17-29(18(2)3,36-27(26)33)14-13-20-9-11-21(31)12-10-20/h9-12,15-16,18,30-32H,8,13-14,17H2,1-7H3
InChIKeyIPHQMQWXDXSQRY-UHFFFAOYSA-N
XLogP6.07
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 56.07
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]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate?
The IUPAC name of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate (CID 54688861) is [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-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-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate?
The canonical SMILES for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-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(CCc3ccc(O)cc3)(C(C)C)OC2=O)cc1C.
What is the InChIKey of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate?
The InChIKey is IPHQMQWXDXSQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO7S2/c1-8-30-39(34,35)37-24-16-22(28(5,6)7)25(15-19(24)4)38-26-23(32)17-29(18(2)3,36-27(26)33)14-13-20-9-11-21(31)12-10-20/h9-12,15-16,18,30-32H,8,13-14,17H2,1-7H3.
What are the key properties of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate?
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate has a molecular weight of 577.77 g/mol, XLogP of 6.07, 10 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]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate is sourced from PubChem (CID 54688861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).