2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol

C14H14N2O8 — CID 54465879

IUPAC2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
SMILESOC=c1c2c(O)n(CO)c(O)c2c(=CO)c2c(O)n(CO)c(O)c12
InChIInChI=1S/C14H14N2O8/c17-1-5-7-9(13(23)15(3-19)11(7)21)6(2-18)10-8(5)12(22)16(4-20)14(10)24/h1-2,17-24H,3-4H2/b5-1-,6-2+
InChIKeyXEUUFGVDYDPMGY-SOSXVSKCSA-N
MW338.27 g/mol
LogP-1.09
Rot. Bonds2

About 2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol

2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol (PubChem CID 54465879) has the molecular formula C14H14N2O8 and a molecular weight of 338.27 g/mol. Its IUPAC name is 2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol.

Molecular Properties

Compound Name2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
PubChem CID54465879
Molecular FormulaC14H14N2O8
Molecular Weight338.27 g/mol
Exact Mass338.08
IUPAC Name2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
SMILESOC=c1c2c(O)n(CO)c(O)c2c(=CO)c2c(O)n(CO)c(O)c12
InChIInChI=1S/C14H14N2O8/c17-1-5-7-9(13(23)15(3-19)11(7)21)6(2-18)10-8(5)12(22)16(4-20)14(10)24/h1-2,17-24H,3-4H2/b5-1-,6-2+
InChIKeyXEUUFGVDYDPMGY-SOSXVSKCSA-N
XLogP-1.09
TPSA171.70 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.27
LogP ≤ 5-1.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

4-Ethyl-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
CID 53655842
2,6-Bis(chloromethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 53726911
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
4,10-Bis(prop-2-enyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,5,9,11-tetrol
CID 53933141
4,10-Diethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
CID 53958613
2,6-Dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 54109827
5-[(2-Cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile
CID 54148452
2,6-Bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 54270582
4-Ethyl-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,5,9,11-tetrol
CID 54393063
4,8-Bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 54435598
2-[2-(Cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile
CID 54489789
2-[12-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 57233560

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?
The IUPAC name of 2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol (CID 54465879) is 2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol.
What is the SMILES notation for 2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?
The canonical SMILES for 2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol is OC=c1c2c(O)n(CO)c(O)c2c(=CO)c2c(O)n(CO)c(O)c12.
What is the InChIKey of 2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?
The InChIKey is XEUUFGVDYDPMGY-SOSXVSKCSA-N. The full InChI is InChI=1S/C14H14N2O8/c17-1-5-7-9(13(23)15(3-19)11(7)21)6(2-18)10-8(5)12(22)16(4-20)14(10)24/h1-2,17-24H,3-4H2/b5-1-,6-2+.
What are the key properties of 2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?
2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol has a molecular weight of 338.27 g/mol, XLogP of -1.09, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol is sourced from PubChem (CID 54465879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).