[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate

C33H46O16 — CID 10556638

About [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate (PubChem CID 10556638) has the molecular formula C33H46O16 and a molecular weight of 698.71 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
• PubChem CID: 10556638
• Molecular Formula: C33H46O16
• Molecular Weight: 698.71 g/mol
• Exact Mass: 698.28
• IUPAC Name: [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCC2=CC[C@H]3C[C@@H]2C3(C)C)O[C@H](CO[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C33H46O16/c1-15(34)43-24-13-41-31(29(47-19(5)38)27(24)45-17(3)36)42-14-25-26(44-16(2)35)28(46-18(4)37)30(48-20(6)39)32(49-25)40-12-21-9-10-22-11-23(21)33(22,7)8/h9,22-32H,10-14H2,1-8H3/t22-,23-,24-,25+,26+,27-,28-,29+,30+,31-,32+/m0/s1
• InChIKey: ZHOLAMFVYRAVHA-DUUZSZOESA-N
• XLogP: 1.68
• TPSA: 194.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.71
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?

The IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate (CID 10556638) is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate.

What is the SMILES notation for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?

The canonical SMILES for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCC2=CC[C@H]3C[C@@H]2C3(C)C)O[C@H](CO[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?

The InChIKey is ZHOLAMFVYRAVHA-DUUZSZOESA-N. The full InChI is InChI=1S/C33H46O16/c1-15(34)43-24-13-41-31(29(47-19(5)38)27(24)45-17(3)36)42-14-25-26(44-16(2)35)28(46-18(4)37)30(48-20(6)39)32(49-25)40-12-21-9-10-22-11-23(21)33(22,7)8/h9,22-32H,10-14H2,1-8H3/t22-,23-,24-,25+,26+,27-,28-,29+,30+,31-,32+/m0/s1.

What are the key properties of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 698.71 g/mol, XLogP of 1.68, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 10556638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).