[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate

C34H42O18 — CID 45485875

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 45485875) has the molecular formula C34H42O18 and a molecular weight of 738.69 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 45485875
• Molecular Formula: C34H42O18
• Molecular Weight: 738.69 g/mol
• Exact Mass: 738.24
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)CC[C@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[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/C34H42O18/c1-16(36)8-13-25-27(29(45-19(4)39)31(47-21(6)41)33(50-25)49-24-11-9-23(14-35)10-12-24)52-34-32(48-22(7)42)30(46-20(5)40)28(44-18(3)38)26(51-34)15-43-17(2)37/h9-12,14,25-34H,8,13,15H2,1-7H3/t25-,26-,27-,28+,29+,30+,31-,32-,33-,34+/m1/s1
• InChIKey: ZHFNJIGNYGKKPZ-RGJOHLCASA-N
• XLogP: 1.30
• TPSA: 228.86 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.69
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 45485875) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)CC[C@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[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,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is ZHFNJIGNYGKKPZ-RGJOHLCASA-N. The full InChI is InChI=1S/C34H42O18/c1-16(36)8-13-25-27(29(45-19(4)39)31(47-21(6)41)33(50-25)49-24-11-9-23(14-35)10-12-24)52-34-32(48-22(7)42)30(46-20(5)40)28(44-18(3)38)26(51-34)15-43-17(2)37/h9-12,14,25-34H,8,13,15H2,1-7H3/t25-,26-,27-,28+,29+,30+,31-,32-,33-,34+/m1/s1.

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 738.69 g/mol, XLogP of 1.30, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 45485875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).