2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H27NO6 — CID 78261483

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cccc(C2C3=C(OC4CCC(C)CC4C3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H27NO6/c1-15-6-8-20-19(10-15)25(29)23-24(17-4-3-5-18(12-17)31-2)28(27(30)26(23)34-20)13-16-7-9-21-22(11-16)33-14-32-21/h3-5,7,9,11-12,15,19-20,24H,6,8,10,13-14H2,1-2H3
InChIKeyJOYPZTDLAOPQLL-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.17
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78261483) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78261483
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cccc(C2C3=C(OC4CCC(C)CC4C3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H27NO6/c1-15-6-8-20-19(10-15)25(29)23-24(17-4-3-5-18(12-17)31-2)28(27(30)26(23)34-20)13-16-7-9-21-22(11-16)33-14-32-21/h3-5,7,9,11-12,15,19-20,24H,6,8,10,13-14H2,1-2H3
InChIKeyJOYPZTDLAOPQLL-UHFFFAOYSA-N
XLogP4.17
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78261483) is 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cccc(C2C3=C(OC4CCC(C)CC4C3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is JOYPZTDLAOPQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-15-6-8-20-19(10-15)25(29)23-24(17-4-3-5-18(12-17)31-2)28(27(30)26(23)34-20)13-16-7-9-21-22(11-16)33-14-32-21/h3-5,7,9,11-12,15,19-20,24H,6,8,10,13-14H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 461.51 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78261483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).