benzyl [(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

C28H26ClNO8S — CID 140604830

IUPACbenzyl [(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
SMILESO=C(OCc1ccccc1)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H26ClNO8S/c29-19-9-8-17(11-18(19)12-23-30-13-22(39-23)20-7-4-10-35-20)27-26(33)25(32)24(31)21(38-27)15-37-28(34)36-14-16-5-2-1-3-6-16/h1-11,13,21,24-27,31-33H,12,14-15H2/t21-,24-,25+,26-,27+/m1/s1
InChIKeyDDSXOSUIOYNLNS-TVMVJRKWSA-N
MW572.04 g/mol
LogP4.52
Rot. Bonds8

About benzyl [(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

benzyl [(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 140604830) has the molecular formula C28H26ClNO8S and a molecular weight of 572.04 g/mol. Its IUPAC name is benzyl [(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 Namebenzyl [(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 CID140604830
Molecular FormulaC28H26ClNO8S
Molecular Weight572.04 g/mol
Exact Mass571.11
IUPAC Namebenzyl [(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
SMILESO=C(OCc1ccccc1)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H26ClNO8S/c29-19-9-8-17(11-18(19)12-23-30-13-22(39-23)20-7-4-10-35-20)27-26(33)25(32)24(31)21(38-27)15-37-28(34)36-14-16-5-2-1-3-6-16/h1-11,13,21,24-27,31-33H,12,14-15H2/t21-,24-,25+,26-,27+/m1/s1
InChIKeyDDSXOSUIOYNLNS-TVMVJRKWSA-N
XLogP4.52
TPSA131.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.04
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl [(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 benzyl [(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 140604830) is benzyl [(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 benzyl [(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 benzyl [(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 O=C(OCc1ccccc1)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 benzyl [(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 DDSXOSUIOYNLNS-TVMVJRKWSA-N. The full InChI is InChI=1S/C28H26ClNO8S/c29-19-9-8-17(11-18(19)12-23-30-13-22(39-23)20-7-4-10-35-20)27-26(33)25(32)24(31)21(38-27)15-37-28(34)36-14-16-5-2-1-3-6-16/h1-11,13,21,24-27,31-33H,12,14-15H2/t21-,24-,25+,26-,27+/m1/s1.
What are the key properties of benzyl [(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?
benzyl [(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 572.04 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(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 140604830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).