[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate

C25H34O17 — CID 102147510

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate (PubChem CID 102147510) has the molecular formula C25H34O17 and a molecular weight of 606.53 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
• PubChem CID: 102147510
• Molecular Formula: C25H34O17
• Molecular Weight: 606.53 g/mol
• Exact Mass: 606.18
• IUPAC Name: [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C25H34O17/c1-10(26)35-17-8-33-24(22(39-14(5)30)20(17)37-12(3)28)34-9-18-19(36-11(2)27)21(38-13(4)29)23(40-15(6)31)25(42-18)41-16(7)32/h17-25H,8-9H2,1-7H3/t17-,18-,19-,20+,21+,22-,23-,24+,25-/m1/s1
• InChIKey: WRTUKZXRBLWQSG-HIYHGCMWSA-N
• XLogP: -0.76
• TPSA: 211.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate?

The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate (CID 102147510) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate is CC(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate?

The InChIKey is WRTUKZXRBLWQSG-HIYHGCMWSA-N. The full InChI is InChI=1S/C25H34O17/c1-10(26)35-17-8-33-24(22(39-14(5)30)20(17)37-12(3)28)34-9-18-19(36-11(2)27)21(38-13(4)29)23(40-15(6)31)25(42-18)41-16(7)32/h17-25H,8-9H2,1-7H3/t17-,18-,19-,20+,21+,22-,23-,24+,25-/m1/s1.

What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate?

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 606.53 g/mol, XLogP of -0.76, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 102147510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).