[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate

C30H29ClFNO9S — CID 66608293

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 66608293) has the molecular formula C30H29ClFNO9S and a molecular weight of 634.08 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 66608293
• Molecular Formula: C30H29ClFNO9S
• Molecular Weight: 634.08 g/mol
• Exact Mass: 633.12
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cn4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H29ClFNO9S/c1-15(34)38-14-25-28(39-16(2)35)30(41-18(4)37)29(40-17(3)36)27(42-25)19-5-8-23(31)20(11-19)12-22-7-10-26(43-22)24-9-6-21(32)13-33-24/h5-11,13,25,27-30H,12,14H2,1-4H3/t25-,27+,28-,29+,30+/m1/s1
• InChIKey: KZEIFZXXKQPAGK-JURZQKOZSA-N
• XLogP: 4.99
• TPSA: 127.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.08
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate (CID 66608293) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cn4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?

The InChIKey is KZEIFZXXKQPAGK-JURZQKOZSA-N. The full InChI is InChI=1S/C30H29ClFNO9S/c1-15(34)38-14-25-28(39-16(2)35)30(41-18(4)37)29(40-17(3)36)27(42-25)19-5-8-23(31)20(11-19)12-22-7-10-26(43-22)24-9-6-21(32)13-33-24/h5-11,13,25,27-30H,12,14H2,1-4H3/t25-,27+,28-,29+,30+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 634.08 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 66608293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).