2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate

C15H24O6 — CID 134859627

IUPAC2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2O[C@H](C=O)[C@@H](CCOC(=O)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C15H24O6/c1-14(2,3)13(17)18-7-6-9-10(8-16)19-12-11(9)20-15(4,5)21-12/h8-12H,6-7H2,1-5H3/t9-,10-,11-,12-/m1/s1
InChIKeyOWDRRBKPQXKLCB-DDHJBXDOSA-N
MW300.35 g/mol
LogP1.66
Rot. Bonds4

About 2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate

2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 134859627) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate
PubChem CID134859627
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2O[C@H](C=O)[C@@H](CCOC(=O)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C15H24O6/c1-14(2,3)13(17)18-7-6-9-10(8-16)19-12-11(9)20-15(4,5)21-12/h8-12H,6-7H2,1-5H3/t9-,10-,11-,12-/m1/s1
InChIKeyOWDRRBKPQXKLCB-DDHJBXDOSA-N
XLogP1.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate (CID 134859627) is 2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate is CC1(C)O[C@H]2O[C@H](C=O)[C@@H](CCOC(=O)C(C)(C)C)[C@H]2O1.
What is the InChIKey of 2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is OWDRRBKPQXKLCB-DDHJBXDOSA-N. The full InChI is InChI=1S/C15H24O6/c1-14(2,3)13(17)18-7-6-9-10(8-16)19-12-11(9)20-15(4,5)21-12/h8-12H,6-7H2,1-5H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of 2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate?
2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 300.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5S,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134859627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).