2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C19H18N2O8 — CID 5000947

IUPAC2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4C(=O)N(O)C(=O)C4C3c3ccc(CO)o3)C2C(=O)N1O
InChIInChI=1S/C19H18N2O8/c22-6-7-1-4-12(29-7)14-8-2-3-9-13(18(25)20(27)16(9)23)10(8)5-11-15(14)19(26)21(28)17(11)24/h1-2,4,9-11,13-15,22,27-28H,3,5-6H2
InChIKeyLVCSDGXDAOXDCW-UHFFFAOYSA-N
MW402.36 g/mol
LogP0.19
Rot. Bonds2

About 2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5000947) has the molecular formula C19H18N2O8 and a molecular weight of 402.36 g/mol. Its IUPAC name is 2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID5000947
Molecular FormulaC19H18N2O8
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC Name2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4C(=O)N(O)C(=O)C4C3c3ccc(CO)o3)C2C(=O)N1O
InChIInChI=1S/C19H18N2O8/c22-6-7-1-4-12(29-7)14-8-2-3-9-13(18(25)20(27)16(9)23)10(8)5-11-15(14)19(26)21(28)17(11)24/h1-2,4,9-11,13-15,22,27-28H,3,5-6H2
InChIKeyLVCSDGXDAOXDCW-UHFFFAOYSA-N
XLogP0.19
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6639014
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6639027
2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4133629
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-hydroxy-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647095
2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4092525
8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-hydroxy-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4517216
2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4227457
(3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661521
6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4656538
6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5045415
6-[5-(hydroxymethyl)furan-2-yl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5103281
(3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659490

Frequently Asked Questions

What is the IUPAC name of 2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5000947) is 2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(O)C(=O)C4C3c3ccc(CO)o3)C2C(=O)N1O.
What is the InChIKey of 2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is LVCSDGXDAOXDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O8/c22-6-7-1-4-12(29-7)14-8-2-3-9-13(18(25)20(27)16(9)23)10(8)5-11-15(14)19(26)21(28)17(11)24/h1-2,4,9-11,13-15,22,27-28H,3,5-6H2.
What are the key properties of 2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 402.36 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5000947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).