[(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C22H32O11 — CID 134842858

About [(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134842858) has the molecular formula C22H32O11 and a molecular weight of 472.49 g/mol. Its IUPAC name is [(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• PubChem CID: 134842858
• Molecular Formula: C22H32O11
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.19
• IUPAC Name: [(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](OCC2OC3OC(C)(C)OC3C3OC(C)(C)OC23)C=C[C@@H]1OC(C)=O
• InChI: InChI=1S/C22H32O11/c1-11(23)25-9-14-13(27-12(2)24)7-8-16(28-14)26-10-15-17-18(31-21(3,4)30-17)19-20(29-15)33-22(5,6)32-19/h7-8,13-20H,9-10H2,1-6H3/t13-,14?,15?,16-,17?,18?,19?,20?/m0/s1
• InChIKey: NORCMEVRBOYDOU-DVUOIVHDSA-N
• XLogP: 1.18
• TPSA: 117.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134842858) is [(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

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

The canonical SMILES for [(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1O[C@H](OCC2OC3OC(C)(C)OC3C3OC(C)(C)OC23)C=C[C@@H]1OC(C)=O.

What is the InChIKey of [(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The InChIKey is NORCMEVRBOYDOU-DVUOIVHDSA-N. The full InChI is InChI=1S/C22H32O11/c1-11(23)25-9-14-13(27-12(2)24)7-8-16(28-14)26-10-15-17-18(31-21(3,4)30-17)19-20(29-15)33-22(5,6)32-19/h7-8,13-20H,9-10H2,1-6H3/t13-,14?,15?,16-,17?,18?,19?,20?/m0/s1.

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

[(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 472.49 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134842858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).