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

C25H26O11 — CID 163068418

IUPAC[(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(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@H]3[C@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@@]13OC(C)=O)OCO2
InChIInChI=1S/C25H26O11/c1-12(26)36-25-9-31-21(20-18(28-3)7-19-22(23(20)29-4)35-11-34-19)14(25)8-30-24(25)13-5-16-17(33-10-32-16)6-15(13)27-2/h5-7,14,21,24H,8-11H2,1-4H3/t14-,21+,24-,25-/m0/s1
InChIKeyNEVZOKDDDUKDFR-MTAMAYAYSA-N
MW502.47 g/mol
LogP2.93
Rot. Bonds6

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

[(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate (PubChem CID 163068418) has the molecular formula C25H26O11 and a molecular weight of 502.47 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(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[(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
PubChem CID163068418
Molecular FormulaC25H26O11
Molecular Weight502.47 g/mol
Exact Mass502.15
IUPAC Name[(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(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@H]3[C@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@@]13OC(C)=O)OCO2
InChIInChI=1S/C25H26O11/c1-12(26)36-25-9-31-21(20-18(28-3)7-19-22(23(20)29-4)35-11-34-19)14(25)8-30-24(25)13-5-16-17(33-10-32-16)6-15(13)27-2/h5-7,14,21,24H,8-11H2,1-4H3/t14-,21+,24-,25-/m0/s1
InChIKeyNEVZOKDDDUKDFR-MTAMAYAYSA-N
XLogP2.93
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(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 [(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(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 [(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate (CID 163068418) is [(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(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 [(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(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 [(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(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@H]3[C@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@@]13OC(C)=O)OCO2.
What is the InChIKey of [(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate?
The InChIKey is NEVZOKDDDUKDFR-MTAMAYAYSA-N. The full InChI is InChI=1S/C25H26O11/c1-12(26)36-25-9-31-21(20-18(28-3)7-19-22(23(20)29-4)35-11-34-19)14(25)8-30-24(25)13-5-16-17(33-10-32-16)6-15(13)27-2/h5-7,14,21,24H,8-11H2,1-4H3/t14-,21+,24-,25-/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate?
[(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(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 502.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(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 163068418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).