[(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate

C41H49FO12 — CID 70905889

About [(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate

[(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate (PubChem CID 70905889) has the molecular formula C41H49FO12 and a molecular weight of 752.83 g/mol. Its IUPAC name is [(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate
• PubChem CID: 70905889
• Molecular Formula: C41H49FO12
• Molecular Weight: 752.83 g/mol
• Exact Mass: 752.32
• IUPAC Name: [(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](O[C@@]2(C)OC(COCc3ccccc3)[C@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)C(F)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C41H49FO12/c1-26-33(24-46-21-30-15-9-6-10-16-30)53-41(5,39(49-23-32-19-13-8-14-20-32)36(26)48-22-31-17-11-7-12-18-31)54-40-35(42)38(51-29(4)45)37(50-28(3)44)34(52-40)25-47-27(2)43/h6-20,26,33-40H,21-25H2,1-5H3/t26-,33?,34?,35?,36-,37+,38?,39?,40-,41+/m0/s1
• InChIKey: OEMFNWWVWYKIIJ-AZMQHQCKSA-N
• XLogP: 5.63
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.83
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate (CID 70905889) is [(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](O[C@@]2(C)OC(COCc3ccccc3)[C@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)C(F)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate?

The InChIKey is OEMFNWWVWYKIIJ-AZMQHQCKSA-N. The full InChI is InChI=1S/C41H49FO12/c1-26-33(24-46-21-30-15-9-6-10-16-30)53-41(5,39(49-23-32-19-13-8-14-20-32)36(26)48-22-31-17-11-7-12-18-31)54-40-35(42)38(51-29(4)45)37(50-28(3)44)34(52-40)25-47-27(2)43/h6-20,26,33-40H,21-25H2,1-5H3/t26-,33?,34?,35?,36-,37+,38?,39?,40-,41+/m0/s1.

What are the key properties of [(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate?

[(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate has a molecular weight of 752.83 g/mol, XLogP of 5.63, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-2,5-dimethyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate is sourced from PubChem (CID 70905889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).