methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate

C39H43NO15 — CID 121396580

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate (PubChem CID 121396580) has the molecular formula C39H43NO15 and a molecular weight of 765.76 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
• PubChem CID: 121396580
• Molecular Formula: C39H43NO15
• Molecular Weight: 765.76 g/mol
• Exact Mass: 765.26
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2cc(OCCOCCNC(=O)OCC3c4ccccc4-c4ccccc43)ccc2CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C39H43NO15/c1-22(42)51-33-34(52-23(2)43)36(53-24(3)44)38(55-35(33)37(45)47-4)54-32-19-26(14-13-25(32)20-41)49-18-17-48-16-15-40-39(46)50-21-31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31/h5-14,19,31,33-36,38,41H,15-18,20-21H2,1-4H3,(H,40,46)/t33-,34-,35-,36+,38+/m0/s1
• InChIKey: SQZYOVWWNBTGIB-WEQPGUHGSA-N
• XLogP: 3.18
• TPSA: 200.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.76
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate (CID 121396580) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2cc(OCCOCCNC(=O)OCC3c4ccccc4-c4ccccc43)ccc2CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate?

The InChIKey is SQZYOVWWNBTGIB-WEQPGUHGSA-N. The full InChI is InChI=1S/C39H43NO15/c1-22(42)51-33-34(52-23(2)43)36(53-24(3)44)38(55-35(33)37(45)47-4)54-32-19-26(14-13-25(32)20-41)49-18-17-48-16-15-40-39(46)50-21-31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31/h5-14,19,31,33-36,38,41H,15-18,20-21H2,1-4H3,(H,40,46)/t33-,34-,35-,36+,38+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate has a molecular weight of 765.76 g/mol, XLogP of 3.18, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 121396580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).