methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C31H34INO12 — CID 132510531

About methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 132510531) has the molecular formula C31H34INO12 and a molecular weight of 739.51 g/mol. Its IUPAC name is methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• PubChem CID: 132510531
• Molecular Formula: C31H34INO12
• Molecular Weight: 739.51 g/mol
• Exact Mass: 739.11
• IUPAC Name: methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• SMILES: COC(=O)[C@H](CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1I)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H34INO12/c1-16(34)40-15-25-27(43-17(2)35)28(44-18(3)36)26(32)30(45-25)41-14-24(29(37)39-4)33-31(38)42-13-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,23-28,30H,13-15H2,1-4H3,(H,33,38)/t24-,25+,26-,27+,28+,30-/m0/s1
• InChIKey: INASTFXZVRIYEV-KRKGWUJXSA-N
• XLogP: 3.04
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.51
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The IUPAC name of methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 132510531) is methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

What is the SMILES notation for methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The canonical SMILES for methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is COC(=O)[C@H](CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1I)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The InChIKey is INASTFXZVRIYEV-KRKGWUJXSA-N. The full InChI is InChI=1S/C31H34INO12/c1-16(34)40-15-25-27(43-17(2)35)28(44-18(3)36)26(32)30(45-25)41-14-24(29(37)39-4)33-31(38)42-13-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,23-28,30H,13-15H2,1-4H3,(H,33,38)/t24-,25+,26-,27+,28+,30-/m0/s1.

What are the key properties of methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 739.51 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 132510531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).