tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate

C28H37NO6S — CID 10984110

IUPACtert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate
SMILESCOc1ccc([C@@]2(CCN(C)C(=O)OC(C)(C)C)C[C@H](C(C)=O)OC2Sc2ccccc2)cc1OC
InChIInChI=1S/C28H37NO6S/c1-19(30)24-18-28(15-16-29(5)26(31)35-27(2,3)4,20-13-14-22(32-6)23(17-20)33-7)25(34-24)36-21-11-9-8-10-12-21/h8-14,17,24-25H,15-16,18H2,1-7H3/t24-,25?,28-/m1/s1
InChIKeyCYSYIODHKMLAKU-TYUICFEOSA-N
MW515.67 g/mol
LogP5.69
Rot. Bonds9

About tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate (PubChem CID 10984110) has the molecular formula C28H37NO6S and a molecular weight of 515.67 g/mol. Its IUPAC name is tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate
PubChem CID10984110
Molecular FormulaC28H37NO6S
Molecular Weight515.67 g/mol
Exact Mass515.23
IUPAC Nametert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate
SMILESCOc1ccc([C@@]2(CCN(C)C(=O)OC(C)(C)C)C[C@H](C(C)=O)OC2Sc2ccccc2)cc1OC
InChIInChI=1S/C28H37NO6S/c1-19(30)24-18-28(15-16-29(5)26(31)35-27(2,3)4,20-13-14-22(32-6)23(17-20)33-7)25(34-24)36-21-11-9-8-10-12-21/h8-14,17,24-25H,15-16,18H2,1-7H3/t24-,25?,28-/m1/s1
InChIKeyCYSYIODHKMLAKU-TYUICFEOSA-N
XLogP5.69
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.67
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate (CID 10984110) is tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate is COc1ccc([C@@]2(CCN(C)C(=O)OC(C)(C)C)C[C@H](C(C)=O)OC2Sc2ccccc2)cc1OC.
What is the InChIKey of tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate?
The InChIKey is CYSYIODHKMLAKU-TYUICFEOSA-N. The full InChI is InChI=1S/C28H37NO6S/c1-19(30)24-18-28(15-16-29(5)26(31)35-27(2,3)4,20-13-14-22(32-6)23(17-20)33-7)25(34-24)36-21-11-9-8-10-12-21/h8-14,17,24-25H,15-16,18H2,1-7H3/t24-,25?,28-/m1/s1.
What are the key properties of tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate has a molecular weight of 515.67 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 10984110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).