benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate

C57H99F2NO9 — CID 139895742

About benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate

benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate (PubChem CID 139895742) has the molecular formula C57H99F2NO9 and a molecular weight of 980.41 g/mol. Its IUPAC name is benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate.

Molecular Properties

• Compound Name: benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate
• PubChem CID: 139895742
• Molecular Formula: C57H99F2NO9
• Molecular Weight: 980.41 g/mol
• Exact Mass: 979.73
• IUPAC Name: benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate
• SMILES: C=CCO[C@H]1O[C@H](COC(=O)OCc2ccccc2)[C@@H](O)[C@H](OCC[C@@H](CCCCCCCCCCC)OCCCCCCCCCCCC)[C@H]1NC(=O)C(F)(F)CCCCCCCCCCCC
• InChI: InChI=1S/C57H99F2NO9/c1-5-9-12-15-18-21-24-27-30-36-42-57(58,59)55(62)60-51-53(52(61)50(69-54(51)66-43-8-4)47-68-56(63)67-46-48-38-33-32-34-39-48)65-45-41-49(40-35-29-26-23-20-17-14-11-7-3)64-44-37-31-28-25-22-19-16-13-10-6-2/h8,32-34,38-39,49-54,61H,4-7,9-31,35-37,40-47H2,1-3H3,(H,60,62)/t49-,50-,51-,52-,53-,54+/m1/s1
• InChIKey: VFYSQHFHYARXJU-BSIIGYEDSA-N
• XLogP: 15.06
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.41
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate?

The IUPAC name of benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate (CID 139895742) is benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate.

What is the SMILES notation for benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate?

The canonical SMILES for benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate is C=CCO[C@H]1O[C@H](COC(=O)OCc2ccccc2)[C@@H](O)[C@H](OCC[C@@H](CCCCCCCCCCC)OCCCCCCCCCCCC)[C@H]1NC(=O)C(F)(F)CCCCCCCCCCCC.

What is the InChIKey of benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate?

The InChIKey is VFYSQHFHYARXJU-BSIIGYEDSA-N. The full InChI is InChI=1S/C57H99F2NO9/c1-5-9-12-15-18-21-24-27-30-36-42-57(58,59)55(62)60-51-53(52(61)50(69-54(51)66-43-8-4)47-68-56(63)67-46-48-38-33-32-34-39-48)65-45-41-49(40-35-29-26-23-20-17-14-11-7-3)64-44-37-31-28-25-22-19-16-13-10-6-2/h8,32-34,38-39,49-54,61H,4-7,9-31,35-37,40-47H2,1-3H3,(H,60,62)/t49-,50-,51-,52-,53-,54+/m1/s1.

What are the key properties of benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate?

benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate has a molecular weight of 980.41 g/mol, XLogP of 15.06, 46 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [(2R,3S,4R,5R,6S)-5-(2,2-difluorotetradecanoylamino)-4-[(3R)-3-dodecoxytetradecoxy]-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl carbonate is sourced from PubChem (CID 139895742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).