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

C25H26O11 — CID 162982911

IUPAC[(3S,3aR,6R,6aS)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
SMILESCOc1cc2c(c(OC)c1[C@@H]1OC[C@H]3[C@H](c4ccc5c(c4OC)OCO5)OC[C@@]13OC(C)=O)OCO2
InChIInChI=1S/C25H26O11/c1-12(26)36-25-9-31-19(13-5-6-15-21(20(13)28-3)34-10-32-15)14(25)8-30-24(25)18-16(27-2)7-17-22(23(18)29-4)35-11-33-17/h5-7,14,19,24H,8-11H2,1-4H3/t14-,19-,24-,25-/m0/s1
InChIKeyRAEVVXDSRIMUNE-FMEVNECASA-N
MW502.47 g/mol
LogP2.93
Rot. Bonds6

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

[(3S,3aR,6R,6aS)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate (PubChem CID 162982911) has the molecular formula C25H26O11 and a molecular weight of 502.47 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-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)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
PubChem CID162982911
Molecular FormulaC25H26O11
Molecular Weight502.47 g/mol
Exact Mass502.15
IUPAC Name[(3S,3aR,6R,6aS)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
SMILESCOc1cc2c(c(OC)c1[C@@H]1OC[C@H]3[C@H](c4ccc5c(c4OC)OCO5)OC[C@@]13OC(C)=O)OCO2
InChIInChI=1S/C25H26O11/c1-12(26)36-25-9-31-19(13-5-6-15-21(20(13)28-3)34-10-32-15)14(25)8-30-24(25)18-16(27-2)7-17-22(23(18)29-4)35-11-33-17/h5-7,14,19,24H,8-11H2,1-4H3/t14-,19-,24-,25-/m0/s1
InChIKeyRAEVVXDSRIMUNE-FMEVNECASA-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)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-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)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-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)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate (CID 162982911) is [(3S,3aR,6R,6aS)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-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)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-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)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate is COc1cc2c(c(OC)c1[C@@H]1OC[C@H]3[C@H](c4ccc5c(c4OC)OCO5)OC[C@@]13OC(C)=O)OCO2.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate?
The InChIKey is RAEVVXDSRIMUNE-FMEVNECASA-N. The full InChI is InChI=1S/C25H26O11/c1-12(26)36-25-9-31-19(13-5-6-15-21(20(13)28-3)34-10-32-15)14(25)8-30-24(25)18-16(27-2)7-17-22(23(18)29-4)35-11-33-17/h5-7,14,19,24H,8-11H2,1-4H3/t14-,19-,24-,25-/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate?
[(3S,3aR,6R,6aS)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-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)-3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(4-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 162982911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).