tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate

C31H41NO7S — CID 59331421

IUPACtert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(CC2CCOCC2)C(=O)CCC(=O)c2ncc(COC3CCCCO3)s2)cc1
InChIInChI=1S/C31H41NO7S/c1-31(2,3)39-30(35)23-9-7-22(8-10-23)25(18-21-13-16-36-17-14-21)26(33)11-12-27(34)29-32-19-24(40-29)20-38-28-6-4-5-15-37-28/h7-10,19,21,25,28H,4-6,11-18,20H2,1-3H3
InChIKeyDBTVBHQWDRNPJU-UHFFFAOYSA-N
MW571.74 g/mol
LogP6.27
Rot. Bonds12

About tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate

tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate (PubChem CID 59331421) has the molecular formula C31H41NO7S and a molecular weight of 571.74 g/mol. Its IUPAC name is tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate
PubChem CID59331421
Molecular FormulaC31H41NO7S
Molecular Weight571.74 g/mol
Exact Mass571.26
IUPAC Nametert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(CC2CCOCC2)C(=O)CCC(=O)c2ncc(COC3CCCCO3)s2)cc1
InChIInChI=1S/C31H41NO7S/c1-31(2,3)39-30(35)23-9-7-22(8-10-23)25(18-21-13-16-36-17-14-21)26(33)11-12-27(34)29-32-19-24(40-29)20-38-28-6-4-5-15-37-28/h7-10,19,21,25,28H,4-6,11-18,20H2,1-3H3
InChIKeyDBTVBHQWDRNPJU-UHFFFAOYSA-N
XLogP6.27
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

CID 18996152
CID 18996152
CID 59331382
CID 59331382
CID 140167093
CID 140167093
CID 145509560
CID 145509560
CID 168925624
CID 168925624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate?
The IUPAC name of tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate (CID 59331421) is tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate?
The canonical SMILES for tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate is CC(C)(C)OC(=O)c1ccc(C(CC2CCOCC2)C(=O)CCC(=O)c2ncc(COC3CCCCO3)s2)cc1.
What is the InChIKey of tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate?
The InChIKey is DBTVBHQWDRNPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO7S/c1-31(2,3)39-30(35)23-9-7-22(8-10-23)25(18-21-13-16-36-17-14-21)26(33)11-12-27(34)29-32-19-24(40-29)20-38-28-6-4-5-15-37-28/h7-10,19,21,25,28H,4-6,11-18,20H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate?
tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate has a molecular weight of 571.74 g/mol, XLogP of 6.27, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate is sourced from PubChem (CID 59331421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).