tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate

C25H28ClNO8S — CID 140604825

About tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate

tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate (PubChem CID 140604825) has the molecular formula C25H28ClNO8S and a molecular weight of 538.02 g/mol. Its IUPAC name is tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate.

Molecular Properties

• Compound Name: tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
• PubChem CID: 140604825
• Molecular Formula: C25H28ClNO8S
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.12
• IUPAC Name: tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
• SMILES: CC(C)(C)OC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C25H28ClNO8S/c1-25(2,3)35-24(31)33-12-17-20(28)21(29)22(30)23(34-17)13-6-7-15(26)14(9-13)10-19-27-11-18(36-19)16-5-4-8-32-16/h4-9,11,17,20-23,28-30H,10,12H2,1-3H3/t17-,20-,21+,22-,23+/m1/s1
• InChIKey: NNHPGUMEWFXCDD-PHNZBSFLSA-N
• XLogP: 4.12
• TPSA: 131.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate?

The IUPAC name of tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate (CID 140604825) is tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate.

What is the SMILES notation for tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate?

The canonical SMILES for tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate is CC(C)(C)OC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate?

The InChIKey is NNHPGUMEWFXCDD-PHNZBSFLSA-N. The full InChI is InChI=1S/C25H28ClNO8S/c1-25(2,3)35-24(31)33-12-17-20(28)21(29)22(30)23(34-17)13-6-7-15(26)14(9-13)10-19-27-11-18(36-19)16-5-4-8-32-16/h4-9,11,17,20-23,28-30H,10,12H2,1-3H3/t17-,20-,21+,22-,23+/m1/s1.

What are the key properties of tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate?

tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate has a molecular weight of 538.02 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate is sourced from PubChem (CID 140604825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).