ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate

C19H26O12 — CID 101478847

IUPACethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
SMILESCCOC(=O)C[C@]1(C(=O)OCC)O[C@@H]2[C@@H](O[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H26O12/c1-6-25-12(23)8-19(18(24)26-7-2)16(28-10(4)21)14-13(31-19)15(27-9(3)20)17(30-14)29-11(5)22/h13-17H,6-8H2,1-5H3/t13-,14-,15-,16-,17-,19+/m1/s1
InChIKeyKXBFRQORMYIEAP-UXAGXGOUSA-N
MW446.41 g/mol
LogP-0.21
Rot. Bonds8

About ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate

ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate (PubChem CID 101478847) has the molecular formula C19H26O12 and a molecular weight of 446.41 g/mol. Its IUPAC name is ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
PubChem CID101478847
Molecular FormulaC19H26O12
Molecular Weight446.41 g/mol
Exact Mass446.14
IUPAC Nameethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
SMILESCCOC(=O)C[C@]1(C(=O)OCC)O[C@@H]2[C@@H](O[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H26O12/c1-6-25-12(23)8-19(18(24)26-7-2)16(28-10(4)21)14-13(31-19)15(27-9(3)20)17(30-14)29-11(5)22/h13-17H,6-8H2,1-5H3/t13-,14-,15-,16-,17-,19+/m1/s1
InChIKeyKXBFRQORMYIEAP-UXAGXGOUSA-N
XLogP-0.21
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The IUPAC name of ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate (CID 101478847) is ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate.
What is the SMILES notation for ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The canonical SMILES for ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate is CCOC(=O)C[C@]1(C(=O)OCC)O[C@@H]2[C@@H](O[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The InChIKey is KXBFRQORMYIEAP-UXAGXGOUSA-N. The full InChI is InChI=1S/C19H26O12/c1-6-25-12(23)8-19(18(24)26-7-2)16(28-10(4)21)14-13(31-19)15(27-9(3)20)17(30-14)29-11(5)22/h13-17H,6-8H2,1-5H3/t13-,14-,15-,16-,17-,19+/m1/s1.
What are the key properties of ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate has a molecular weight of 446.41 g/mol, XLogP of -0.21, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate is sourced from PubChem (CID 101478847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).