3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate

C16H26O7 — CID 11823696

IUPAC3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)[C@@H](OC=O)[C@@H]2O1
InChIInChI=1S/C16H26O7/c1-15(2,3)14(18)19-8-6-7-10-11(20-9-17)12-13(21-10)23-16(4,5)22-12/h9-13H,6-8H2,1-5H3/t10-,11+,12-,13-/m0/s1
InChIKeyCJVMWYLHVNMBIY-RNJOBUHISA-N
MW330.38 g/mol
LogP1.77
Rot. Bonds6

About 3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate

3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate (PubChem CID 11823696) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate
PubChem CID11823696
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)[C@@H](OC=O)[C@@H]2O1
InChIInChI=1S/C16H26O7/c1-15(2,3)14(18)19-8-6-7-10-11(20-9-17)12-13(21-10)23-16(4,5)22-12/h9-13H,6-8H2,1-5H3/t10-,11+,12-,13-/m0/s1
InChIKeyCJVMWYLHVNMBIY-RNJOBUHISA-N
XLogP1.77
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate (CID 11823696) is 3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate is CC1(C)O[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)[C@@H](OC=O)[C@@H]2O1.
What is the InChIKey of 3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is CJVMWYLHVNMBIY-RNJOBUHISA-N. The full InChI is InChI=1S/C16H26O7/c1-15(2,3)14(18)19-8-6-7-10-11(20-9-17)12-13(21-10)23-16(4,5)22-12/h9-13H,6-8H2,1-5H3/t10-,11+,12-,13-/m0/s1.
What are the key properties of 3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate?
3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 330.38 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,5S,6R,6aS)-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11823696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).