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

C33H46ClNO6S — CID 89494826

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

1-[(2R,3S,4R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]ethanol (PubChem CID 89494826) has the molecular formula C33H46ClNO6S and a molecular weight of 620.25 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]ethanol.

Molecular Properties

• Compound Name: 1-[(2R,3S,4R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]ethanol
• PubChem CID: 89494826
• Molecular Formula: C33H46ClNO6S
• Molecular Weight: 620.25 g/mol
• Exact Mass: 619.27
• IUPAC Name: 1-[(2R,3S,4R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]ethanol
• SMILES: CCCCOC1[C@@H](OCCCC)[C@H](OCCCC)[C@@H](C(C)O)O[C@H]1c1ccc(Cl)c(Cc2ncc(-c3ccco3)s2)c1
• InChI: InChI=1S/C33H46ClNO6S/c1-5-8-15-38-31-29(22(4)36)41-30(32(39-16-9-6-2)33(31)40-17-10-7-3)23-13-14-25(34)24(19-23)20-28-35-21-27(42-28)26-12-11-18-37-26/h11-14,18-19,21-22,29-33,36H,5-10,15-17,20H2,1-4H3/t22?,29-,30+,31-,32?,33+/m1/s1
• InChIKey: OYOYHWKWWHLZDR-RLFWVBOLSA-N
• XLogP: 8.02
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.25
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,3S,4R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]ethanol (CID 89494826) is 1-[(2R,3S,4R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]ethanol.

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

The canonical SMILES for 1-[(2R,3S,4R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]ethanol is CCCCOC1[C@@H](OCCCC)[C@H](OCCCC)[C@@H](C(C)O)O[C@H]1c1ccc(Cl)c(Cc2ncc(-c3ccco3)s2)c1.

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

The InChIKey is OYOYHWKWWHLZDR-RLFWVBOLSA-N. The full InChI is InChI=1S/C33H46ClNO6S/c1-5-8-15-38-31-29(22(4)36)41-30(32(39-16-9-6-2)33(31)40-17-10-7-3)23-13-14-25(34)24(19-23)20-28-35-21-27(42-28)26-12-11-18-37-26/h11-14,18-19,21-22,29-33,36H,5-10,15-17,20H2,1-4H3/t22?,29-,30+,31-,32?,33+/m1/s1.

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

1-[(2R,3S,4R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]ethanol has a molecular weight of 620.25 g/mol, XLogP of 8.02, 17 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)-3,4,5-tributoxy-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]ethanol is sourced from PubChem (CID 89494826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).