[(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate

C16H24O7 — CID 134833433

IUPAC[(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1C2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1
InChIInChI=1S/C16H24O7/c1-6-11(17)18-7-9-12(10-8-19-15(2,3)21-10)20-14-13(9)22-16(4,5)23-14/h6,9-10,12-14H,1,7-8H2,2-5H3/t9?,10?,12-,13?,14+/m0/s1
InChIKeyJQXVZLKDUXZKOS-DMZXHLKXSA-N
MW328.36 g/mol
LogP1.36
Rot. Bonds4

About [(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate

[(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate (PubChem CID 134833433) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is [(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate
PubChem CID134833433
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name[(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1C2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1
InChIInChI=1S/C16H24O7/c1-6-11(17)18-7-9-12(10-8-19-15(2,3)21-10)20-14-13(9)22-16(4,5)23-14/h6,9-10,12-14H,1,7-8H2,2-5H3/t9?,10?,12-,13?,14+/m0/s1
InChIKeyJQXVZLKDUXZKOS-DMZXHLKXSA-N
XLogP1.36
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate?
The IUPAC name of [(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate (CID 134833433) is [(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate.
What is the SMILES notation for [(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate?
The canonical SMILES for [(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate is C=CC(=O)OCC1C2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1.
What is the InChIKey of [(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate?
The InChIKey is JQXVZLKDUXZKOS-DMZXHLKXSA-N. The full InChI is InChI=1S/C16H24O7/c1-6-11(17)18-7-9-12(10-8-19-15(2,3)21-10)20-14-13(9)22-16(4,5)23-14/h6,9-10,12-14H,1,7-8H2,2-5H3/t9?,10?,12-,13?,14+/m0/s1.
What are the key properties of [(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate?
[(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate has a molecular weight of 328.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl prop-2-enoate is sourced from PubChem (CID 134833433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).