(2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde

C47H45FO7S — CID 86685161

About (2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde

(2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde (PubChem CID 86685161) has the molecular formula C47H45FO7S and a molecular weight of 772.94 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde
• PubChem CID: 86685161
• Molecular Formula: C47H45FO7S
• Molecular Weight: 772.94 g/mol
• Exact Mass: 772.29
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde
• SMILES: CO[C@@]1(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)O[C@@](C=O)(CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C47H45FO7S/c1-33-18-21-39(26-38(33)27-41-24-25-42(56-41)37-19-22-40(48)23-20-37)47(51-2)45(54-30-36-16-10-5-11-17-36)43(52-28-34-12-6-3-7-13-34)44(46(31-49,32-50)55-47)53-29-35-14-8-4-9-15-35/h3-26,31,43-45,50H,27-30,32H2,1-2H3/t43-,44-,45+,46-,47-/m0/s1
• InChIKey: ITXGNTITKWUFFR-UFPLGCMVSA-N
• XLogP: 8.97
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.94
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde (CID 86685161) is (2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde is CO[C@@]1(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)O[C@@](C=O)(CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde?

The InChIKey is ITXGNTITKWUFFR-UFPLGCMVSA-N. The full InChI is InChI=1S/C47H45FO7S/c1-33-18-21-39(26-38(33)27-41-24-25-42(56-41)37-19-22-40(48)23-20-37)47(51-2)45(54-30-36-16-10-5-11-17-36)43(52-28-34-12-6-3-7-13-34)44(46(31-49,32-50)55-47)53-29-35-14-8-4-9-15-35/h3-26,31,43-45,50H,27-30,32H2,1-2H3/t43-,44-,45+,46-,47-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde?

(2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde has a molecular weight of 772.94 g/mol, XLogP of 8.97, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde is sourced from PubChem (CID 86685161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).