9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile

C22H17NO7 — CID 78071580

IUPAC9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile
SMILESCOc1c2c(cc3c1C(C#N)C1COC(=O)C1C3c1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C22H17NO7/c1-25-21-18-11(5-16-20(21)30-9-29-16)17(10-2-3-14-15(4-10)28-8-27-14)19-13(12(18)6-23)7-26-22(19)24/h2-5,12-13,17,19H,7-9H2,1H3
InChIKeyBLNRXJFJIJOONY-UHFFFAOYSA-N
MW407.38 g/mol
LogP2.69
Rot. Bonds2

About 9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile

9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile (PubChem CID 78071580) has the molecular formula C22H17NO7 and a molecular weight of 407.38 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile
PubChem CID78071580
Molecular FormulaC22H17NO7
Molecular Weight407.38 g/mol
Exact Mass407.10
IUPAC Name9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile
SMILESCOc1c2c(cc3c1C(C#N)C1COC(=O)C1C3c1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C22H17NO7/c1-25-21-18-11(5-16-20(21)30-9-29-16)17(10-2-3-14-15(4-10)28-8-27-14)19-13(12(18)6-23)7-26-22(19)24/h2-5,12-13,17,19H,7-9H2,1H3
InChIKeyBLNRXJFJIJOONY-UHFFFAOYSA-N
XLogP2.69
TPSA96.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile with MolForge

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Related Compounds

9-(1,3-benzodioxol-5-yl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 72762427
(5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 15108762
(5R,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 90658525
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;hydrate
CID 56967273
(5R,5aS,8aS,9R)-5-amino-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10024722
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3581045
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] methyl carbonate
CID 71712296
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
CID 14160030
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;ethanol
CID 67769446
N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
CID 45371563

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile (CID 78071580) is 9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile is COc1c2c(cc3c1C(C#N)C1COC(=O)C1C3c1ccc3c(c1)OCO3)OCO2.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile?
The InChIKey is BLNRXJFJIJOONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO7/c1-25-21-18-11(5-16-20(21)30-9-29-16)17(10-2-3-14-15(4-10)28-8-27-14)19-13(12(18)6-23)7-26-22(19)24/h2-5,12-13,17,19H,7-9H2,1H3.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile?
9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile has a molecular weight of 407.38 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile is sourced from PubChem (CID 78071580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).