[(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate

C56H72O19 — CID 11434683

About [(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate

[(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate (PubChem CID 11434683) has the molecular formula C56H72O19 and a molecular weight of 1049.17 g/mol. Its IUPAC name is [(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate
• PubChem CID: 11434683
• Molecular Formula: C56H72O19
• Molecular Weight: 1049.17 g/mol
• Exact Mass: 1048.47
• IUPAC Name: [(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate
• SMILES: CC1(C)O[C@H]2[C@@H](O1)[C@@H](CO[C@@H]1O[C@H](CO[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OC(=O)C(C)(C)C)[C@@H]3OC(=O)O[C@@H]3[C@H]1OC(=O)C(C)(C)C)O[C@@H]1OC(C)(C)O[C@@H]12
• InChI: InChI=1S/C56H72O19/c1-53(2,3)50(57)68-44-41(62-28-34-24-18-13-19-25-34)38(61-27-33-22-16-12-17-23-33)35(29-60-26-32-20-14-11-15-21-32)65-47(44)63-30-36-39-42(71-52(59)70-39)45(69-51(58)54(4,5)6)48(66-36)64-31-37-40-43(73-55(7,8)72-40)46-49(67-37)75-56(9,10)74-46/h11-25,35-49H,26-31H2,1-10H3/t35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-/m1/s1
• InChIKey: INSUBUKYUVECHI-UQOITEQRSA-N
• XLogP: 7.07
• TPSA: 198.89 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.17
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate (CID 11434683) is [(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CO[C@@H]1O[C@H](CO[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OC(=O)C(C)(C)C)[C@@H]3OC(=O)O[C@@H]3[C@H]1OC(=O)C(C)(C)C)O[C@@H]1OC(C)(C)O[C@@H]12.

What is the InChIKey of [(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate?

The InChIKey is INSUBUKYUVECHI-UQOITEQRSA-N. The full InChI is InChI=1S/C56H72O19/c1-53(2,3)50(57)68-44-41(62-28-34-24-18-13-19-25-34)38(61-27-33-22-16-12-17-23-33)35(29-60-26-32-20-14-11-15-21-32)65-47(44)63-30-36-39-42(71-52(59)70-39)45(69-51(58)54(4,5)6)48(66-36)64-31-37-40-43(73-55(7,8)72-40)46-49(67-37)75-56(9,10)74-46/h11-25,35-49H,26-31H2,1-10H3/t35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-/m1/s1.

What are the key properties of [(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate?

[(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate has a molecular weight of 1049.17 g/mol, XLogP of 7.07, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6R,7R,7aS)-4-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-oxo-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11434683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).