[3,4-diacetyloxy-6-[(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

C24H36O13 — CID 14332295

About [3,4-diacetyloxy-6-[(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

[3,4-diacetyloxy-6-[(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 14332295) has the molecular formula C24H36O13 and a molecular weight of 532.54 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-[(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: [3,4-diacetyloxy-6-[(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: 14332295
• Molecular Formula: C24H36O13
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.22
• IUPAC Name: [3,4-diacetyloxy-6-[(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)OCC1OC(OCC2OC3OC(C)(C)OC3C3OC(C)(C)OC23)CC(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C24H36O13/c1-11(25)28-9-15-18(31-13(3)27)14(30-12(2)26)8-17(32-15)29-10-16-19-20(35-23(4,5)34-19)21-22(33-16)37-24(6,7)36-21/h14-22H,8-10H2,1-7H3
• InChIKey: OADQELKXEGCNRB-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 143.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-[(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 [3,4-diacetyloxy-6-[(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 14332295) is [3,4-diacetyloxy-6-[(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 [3,4-diacetyloxy-6-[(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 [3,4-diacetyloxy-6-[(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)OCC1OC(OCC2OC3OC(C)(C)OC3C3OC(C)(C)OC23)CC(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4-diacetyloxy-6-[(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 OADQELKXEGCNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O13/c1-11(25)28-9-15-18(31-13(3)27)14(30-12(2)26)8-17(32-15)29-10-16-19-20(35-23(4,5)34-19)21-22(33-16)37-24(6,7)36-21/h14-22H,8-10H2,1-7H3.

What are the key properties of [3,4-diacetyloxy-6-[(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?

[3,4-diacetyloxy-6-[(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 532.54 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-6-[(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 14332295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).