[(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate

C30H31FO10S — CID 71057680

About [(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate

[(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate (PubChem CID 71057680) has the molecular formula C30H31FO10S and a molecular weight of 602.63 g/mol. Its IUPAC name is [(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate
• PubChem CID: 71057680
• Molecular Formula: C30H31FO10S
• Molecular Weight: 602.63 g/mol
• Exact Mass: 602.16
• IUPAC Name: [(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate
• SMILES: COc1cc(F)c(Cc2cc3ccccc3s2)cc1C1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C30H31FO10S/c1-15(32)37-14-25-28(38-16(2)33)30(40-18(4)35)29(39-17(3)34)27(41-25)22-12-20(23(31)13-24(22)36-5)11-21-10-19-8-6-7-9-26(19)42-21/h6-10,12-13,25,27-30H,11,14H2,1-5H3/t25?,27?,28-,29+,30?/m1/s1
• InChIKey: NBQVUEAGJSUIEW-RQVNCAGTSA-N
• XLogP: 4.44
• TPSA: 123.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.63
LogP ≤ 5	4.44
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 [(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate (CID 71057680) is [(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate is COc1cc(F)c(Cc2cc3ccccc3s2)cc1C1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate?

The InChIKey is NBQVUEAGJSUIEW-RQVNCAGTSA-N. The full InChI is InChI=1S/C30H31FO10S/c1-15(32)37-14-25-28(38-16(2)33)30(40-18(4)35)29(39-17(3)34)27(41-25)22-12-20(23(31)13-24(22)36-5)11-21-10-19-8-6-7-9-26(19)42-21/h6-10,12-13,25,27-30H,11,14H2,1-5H3/t25?,27?,28-,29+,30?/m1/s1.

What are the key properties of [(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate?

[(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate has a molecular weight of 602.63 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71057680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).