[(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate

C26H38O15 — CID 134972340

About [(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate

[(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 134972340) has the molecular formula C26H38O15 and a molecular weight of 590.58 g/mol. Its IUPAC name is [(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 134972340
• Molecular Formula: C26H38O15
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.22
• IUPAC Name: [(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](OCC2O[C@@H]3OC(C)(C)OC3C3OC(C)(C)O[C@@H]23)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C26H38O15/c1-11(27)31-9-15-17(33-12(2)28)19(34-13(3)29)21(35-14(4)30)23(36-15)32-10-16-18-20(39-25(5,6)38-18)22-24(37-16)41-26(7,8)40-22/h15-24H,9-10H2,1-8H3/t15?,16?,17-,18+,19?,20?,21?,22?,23-,24-/m1/s1
• InChIKey: KBXNZSMACDLJNP-AFXDZLBJSA-N
• XLogP: 0.48
• TPSA: 169.81 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate (CID 134972340) is [(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OCC2O[C@@H]3OC(C)(C)OC3C3OC(C)(C)O[C@@H]23)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is KBXNZSMACDLJNP-AFXDZLBJSA-N. The full InChI is InChI=1S/C26H38O15/c1-11(27)31-9-15-17(33-12(2)28)19(34-13(3)29)21(35-14(4)30)23(36-15)32-10-16-18-20(39-25(5,6)38-18)22-24(37-16)41-26(7,8)40-22/h15-24H,9-10H2,1-8H3/t15?,16?,17-,18+,19?,20?,21?,22?,23-,24-/m1/s1.

What are the key properties of [(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate?

[(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 590.58 g/mol, XLogP of 0.48, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134972340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).