tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate

C13H18O6 — CID 164683778

IUPACtert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate
SMILESCC[C@H]1OC(=O)[C@]2(C(=O)OC(C)(C)C)OC(=O)C[C@H]12
InChIInChI=1S/C13H18O6/c1-5-8-7-6-9(14)18-13(7,10(15)17-8)11(16)19-12(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-,13-/m1/s1
InChIKeyJPYUKEMNXVMAFY-OTPXZMOZSA-N
MW270.28 g/mol
LogP0.97
Rot. Bonds2

About tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate

tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate (PubChem CID 164683778) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate
PubChem CID164683778
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Nametert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate
SMILESCC[C@H]1OC(=O)[C@]2(C(=O)OC(C)(C)C)OC(=O)C[C@H]12
InChIInChI=1S/C13H18O6/c1-5-8-7-6-9(14)18-13(7,10(15)17-8)11(16)19-12(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-,13-/m1/s1
InChIKeyJPYUKEMNXVMAFY-OTPXZMOZSA-N
XLogP0.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate (CID 164683778) is tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate is CC[C@H]1OC(=O)[C@]2(C(=O)OC(C)(C)C)OC(=O)C[C@H]12.
What is the InChIKey of tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate?
The InChIKey is JPYUKEMNXVMAFY-OTPXZMOZSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-8-7-6-9(14)18-13(7,10(15)17-8)11(16)19-12(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-,13-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate?
tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate is sourced from PubChem (CID 164683778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).