[5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate

C31H41NO7S2 — CID 91572724

IUPAC[5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate
SMILESCCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2C(=O)CC(CCc3cccc(O)c3)(C3CCCC3)OC2=O)cc1C
InChIInChI=1S/C31H41NO7S2/c1-6-32-41(36,37)39-26-18-24(30(3,4)5)27(16-20(26)2)40-28-25(34)19-31(38-29(28)35,22-11-7-8-12-22)15-14-21-10-9-13-23(33)17-21/h9-10,13,16-18,22,28,32-33H,6-8,11-12,14-15,19H2,1-5H3
InChIKeyOHGWNGDZTQQQDP-UHFFFAOYSA-N
MW603.80 g/mol
LogP5.77
Rot. Bonds10

About [5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate

[5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate (PubChem CID 91572724) has the molecular formula C31H41NO7S2 and a molecular weight of 603.80 g/mol. Its IUPAC name is [5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate.

Molecular Properties

Compound Name[5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate
PubChem CID91572724
Molecular FormulaC31H41NO7S2
Molecular Weight603.80 g/mol
Exact Mass603.23
IUPAC Name[5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate
SMILESCCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2C(=O)CC(CCc3cccc(O)c3)(C3CCCC3)OC2=O)cc1C
InChIInChI=1S/C31H41NO7S2/c1-6-32-41(36,37)39-26-18-24(30(3,4)5)27(16-20(26)2)40-28-25(34)19-31(38-29(28)35,22-11-7-8-12-22)15-14-21-10-9-13-23(33)17-21/h9-10,13,16-18,22,28,32-33H,6-8,11-12,14-15,19H2,1-5H3
InChIKeyOHGWNGDZTQQQDP-UHFFFAOYSA-N
XLogP5.77
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate?
The IUPAC name of [5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate (CID 91572724) is [5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate.
What is the SMILES notation for [5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate?
The canonical SMILES for [5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate is CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2C(=O)CC(CCc3cccc(O)c3)(C3CCCC3)OC2=O)cc1C.
What is the InChIKey of [5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate?
The InChIKey is OHGWNGDZTQQQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO7S2/c1-6-32-41(36,37)39-26-18-24(30(3,4)5)27(16-20(26)2)40-28-25(34)19-31(38-29(28)35,22-11-7-8-12-22)15-14-21-10-9-13-23(33)17-21/h9-10,13,16-18,22,28,32-33H,6-8,11-12,14-15,19H2,1-5H3.
What are the key properties of [5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate?
[5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate has a molecular weight of 603.80 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate is sourced from PubChem (CID 91572724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).