[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

C29H48O10 — CID 134878673

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC/C=C/O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=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/h14-15,17-21H,16H2,1-13H3/b15-14+/t17-,18+,19+,20-,21-/m1/s1
InChIKeyVEVURLGQEFVVMD-AAPPHOKSSA-N
MW556.69 g/mol
LogP4.72
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134878673) has the molecular formula C29H48O10 and a molecular weight of 556.69 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID134878673
Molecular FormulaC29H48O10
Molecular Weight556.69 g/mol
Exact Mass556.32
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC/C=C/O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=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/h14-15,17-21H,16H2,1-13H3/b15-14+/t17-,18+,19+,20-,21-/m1/s1
InChIKeyVEVURLGQEFVVMD-AAPPHOKSSA-N
XLogP4.72
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 134878673) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is C/C=C/O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VEVURLGQEFVVMD-AAPPHOKSSA-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/h14-15,17-21H,16H2,1-13H3/b15-14+/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 556.69 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134878673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).