[(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate

C16H18O8 — CID 171126233

IUPAC[(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
SMILESCOc1cc2c(cc1[C@@H]1OC[C@]3(OC(C)=O)[C@H](O)OC[C@H]13)OCO2
InChIInChI=1S/C16H18O8/c1-8(17)24-16-6-21-14(10(16)5-20-15(16)18)9-3-12-13(23-7-22-12)4-11(9)19-2/h3-4,10,14-15,18H,5-7H2,1-2H3/t10-,14+,15-,16-/m1/s1
InChIKeyKUNVADATZSDYBJ-CXOGBFNASA-N
MW338.31 g/mol
LogP0.76
Rot. Bonds3

About [(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate

[(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate (PubChem CID 171126233) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is [(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate.

Molecular Properties

Compound Name[(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
PubChem CID171126233
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name[(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
SMILESCOc1cc2c(cc1[C@@H]1OC[C@]3(OC(C)=O)[C@H](O)OC[C@H]13)OCO2
InChIInChI=1S/C16H18O8/c1-8(17)24-16-6-21-14(10(16)5-20-15(16)18)9-3-12-13(23-7-22-12)4-11(9)19-2/h3-4,10,14-15,18H,5-7H2,1-2H3/t10-,14+,15-,16-/m1/s1
InChIKeyKUNVADATZSDYBJ-CXOGBFNASA-N
XLogP0.76
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate?
The IUPAC name of [(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate (CID 171126233) is [(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate.
What is the SMILES notation for [(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate?
The canonical SMILES for [(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate is COc1cc2c(cc1[C@@H]1OC[C@]3(OC(C)=O)[C@H](O)OC[C@H]13)OCO2.
What is the InChIKey of [(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate?
The InChIKey is KUNVADATZSDYBJ-CXOGBFNASA-N. The full InChI is InChI=1S/C16H18O8/c1-8(17)24-16-6-21-14(10(16)5-20-15(16)18)9-3-12-13(23-7-22-12)4-11(9)19-2/h3-4,10,14-15,18H,5-7H2,1-2H3/t10-,14+,15-,16-/m1/s1.
What are the key properties of [(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate?
[(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate has a molecular weight of 338.31 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate is sourced from PubChem (CID 171126233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).