[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate

C14H22O7 — CID 10913678

IUPAC[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
SMILESCC(=O)O[C@@H]([C@@H]1OC(C)(C)O[C@@H]1C=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H22O7/c1-8(16)18-11(10-7-17-13(2,3)20-10)12-9(6-15)19-14(4,5)21-12/h6,9-12H,7H2,1-5H3/t9-,10-,11-,12-/m1/s1
InChIKeyMHDABMYEJVGPQN-DDHJBXDOSA-N
MW302.32 g/mol
LogP0.79
Rot. Bonds4

About [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate

[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate (PubChem CID 10913678) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate.

Molecular Properties

Compound Name[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
PubChem CID10913678
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
SMILESCC(=O)O[C@@H]([C@@H]1OC(C)(C)O[C@@H]1C=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H22O7/c1-8(16)18-11(10-7-17-13(2,3)20-10)12-9(6-15)19-14(4,5)21-12/h6,9-12H,7H2,1-5H3/t9-,10-,11-,12-/m1/s1
InChIKeyMHDABMYEJVGPQN-DDHJBXDOSA-N
XLogP0.79
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate?
The IUPAC name of [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate (CID 10913678) is [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate.
What is the SMILES notation for [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate?
The canonical SMILES for [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate is CC(=O)O[C@@H]([C@@H]1OC(C)(C)O[C@@H]1C=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate?
The InChIKey is MHDABMYEJVGPQN-DDHJBXDOSA-N. The full InChI is InChI=1S/C14H22O7/c1-8(16)18-11(10-7-17-13(2,3)20-10)12-9(6-15)19-14(4,5)21-12/h6,9-12H,7H2,1-5H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate?
[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate has a molecular weight of 302.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate is sourced from PubChem (CID 10913678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).