[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C29H48O10 — CID 134969282

About [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134969282) has the molecular formula C29H48O10 and a molecular weight of 556.69 g/mol. Its IUPAC name is [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 134969282
• Molecular Formula: C29H48O10
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.32
• IUPAC Name: [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: C=CCO[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
• InChI: InChI=1S/C29H48O10/c1-14-15-34-21-20(39-25(33)29(11,12)13)19(38-24(32)28(8,9)10)18(37-23(31)27(5,6)7)17(36-21)16-35-22(30)26(2,3)4/h14,17-21H,1,15-16H2,2-13H3/t17?,18-,19?,20?,21+/m0/s1
• InChIKey: ROPWYLPBTWBBAS-MMJZMHEISA-N
• XLogP: 4.38
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 134969282) is [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is C=CCO[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C.

What is the InChIKey of [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is ROPWYLPBTWBBAS-MMJZMHEISA-N. The full InChI is InChI=1S/C29H48O10/c1-14-15-34-21-20(39-25(33)29(11,12)13)19(38-24(32)28(8,9)10)18(37-23(31)27(5,6)7)17(36-21)16-35-22(30)26(2,3)4/h14,17-21H,1,15-16H2,2-13H3/t17?,18-,19?,20?,21+/m0/s1.

What are the key properties of [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 556.69 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-prop-2-enoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134969282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).