[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate

C31H46O11 — CID 10952100

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 10952100) has the molecular formula C31H46O11 and a molecular weight of 594.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 10952100
• Molecular Formula: C31H46O11
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.30
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CCCCCCCC[C@H](COCc1ccccc1)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C31H46O11/c1-6-7-8-9-10-14-17-26(19-36-18-25-15-12-11-13-16-25)41-31-30(40-24(5)35)29(39-23(4)34)28(38-22(3)33)27(42-31)20-37-21(2)32/h11-13,15-16,26-31H,6-10,14,17-20H2,1-5H3/t26-,27-,28-,29+,30-,31-/m1/s1
• InChIKey: IHUFWOMIDYRSHQ-IOTQWNSASA-N
• XLogP: 4.42
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate (CID 10952100) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate is CCCCCCCC[C@H](COCc1ccccc1)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is IHUFWOMIDYRSHQ-IOTQWNSASA-N. The full InChI is InChI=1S/C31H46O11/c1-6-7-8-9-10-14-17-26(19-36-18-25-15-12-11-13-16-25)41-31-30(40-24(5)35)29(39-23(4)34)28(38-22(3)33)27(42-31)20-37-21(2)32/h11-13,15-16,26-31H,6-10,14,17-20H2,1-5H3/t26-,27-,28-,29+,30-,31-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 594.70 g/mol, XLogP of 4.42, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10952100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).