ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate

C14H22O6 — CID 59638507

IUPACethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C14H22O6/c1-6-14(10(15)11(16)17-7-2)8(3)9-12(20-14)19-13(4,5)18-9/h8-9,12H,6-7H2,1-5H3/t8-,9-,12+,14+/m1/s1
InChIKeyNSEUWHCMFUPHML-KZOHCQCBSA-N
MW286.32 g/mol
LogP1.41
Rot. Bonds4

About ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate

ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate (PubChem CID 59638507) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate
PubChem CID59638507
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nameethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C14H22O6/c1-6-14(10(15)11(16)17-7-2)8(3)9-12(20-14)19-13(4,5)18-9/h8-9,12H,6-7H2,1-5H3/t8-,9-,12+,14+/m1/s1
InChIKeyNSEUWHCMFUPHML-KZOHCQCBSA-N
XLogP1.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate (CID 59638507) is ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate is CCOC(=O)C(=O)[C@@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.
What is the InChIKey of ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate?
The InChIKey is NSEUWHCMFUPHML-KZOHCQCBSA-N. The full InChI is InChI=1S/C14H22O6/c1-6-14(10(15)11(16)17-7-2)8(3)9-12(20-14)19-13(4,5)18-9/h8-9,12H,6-7H2,1-5H3/t8-,9-,12+,14+/m1/s1.
What are the key properties of ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate?
ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate has a molecular weight of 286.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate is sourced from PubChem (CID 59638507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).