1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol

C42H40ClNO6S — CID 67996207

About 1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol

1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol (PubChem CID 67996207) has the molecular formula C42H40ClNO6S and a molecular weight of 722.30 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol.

Molecular Properties

• Compound Name: 1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol
• PubChem CID: 67996207
• Molecular Formula: C42H40ClNO6S
• Molecular Weight: 722.30 g/mol
• Exact Mass: 721.23
• IUPAC Name: 1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol
• SMILES: CC(O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C42H40ClNO6S/c1-28(45)38-40(47-25-29-12-5-2-6-13-29)42(49-27-31-16-9-4-10-17-31)41(48-26-30-14-7-3-8-15-30)39(50-38)32-19-20-34(43)33(22-32)23-37-44-24-36(51-37)35-18-11-21-46-35/h2-22,24,28,38-42,45H,23,25-27H2,1H3/t28?,38-,39+,40-,41?,42+/m1/s1
• InChIKey: CJOUOQCHLOITPW-NSOHWHIKSA-N
• XLogP: 9.22
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.30
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol?

The IUPAC name of 1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol (CID 67996207) is 1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol.

What is the SMILES notation for 1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol?

The canonical SMILES for 1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol is CC(O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of 1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol?

The InChIKey is CJOUOQCHLOITPW-NSOHWHIKSA-N. The full InChI is InChI=1S/C42H40ClNO6S/c1-28(45)38-40(47-25-29-12-5-2-6-13-29)42(49-27-31-16-9-4-10-17-31)41(48-26-30-14-7-3-8-15-30)39(50-38)32-19-20-34(43)33(22-32)23-37-44-24-36(51-37)35-18-11-21-46-35/h2-22,24,28,38-42,45H,23,25-27H2,1H3/t28?,38-,39+,40-,41?,42+/m1/s1.

What are the key properties of 1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol?

1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol has a molecular weight of 722.30 g/mol, XLogP of 9.22, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4R,5S,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol is sourced from PubChem (CID 67996207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).