7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C32H36N2O13 — CID 176820383

IUPAC7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)C2C3C=CC(COCC(O)COCOCC(O)COCC45C=CC(O4)C4C(=O)N(c6ccc(O)cc6)C(=O)C45)(O3)C2C1=O
InChIInChI=1S/C32H36N2O13/c1-33-27(38)23-21-6-8-31(46-21,25(23)29(33)40)14-42-10-19(36)12-44-16-45-13-20(37)11-43-15-32-9-7-22(47-32)24-26(32)30(41)34(28(24)39)17-2-4-18(35)5-3-17/h2-9,19-26,35-37H,10-16H2,1H3
InChIKeyRRBBDIDFNAFHTP-UHFFFAOYSA-N
MW656.64 g/mol
LogP-1.11
Rot. Bonds15

About 7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 176820383) has the molecular formula C32H36N2O13 and a molecular weight of 656.64 g/mol. Its IUPAC name is 7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID176820383
Molecular FormulaC32H36N2O13
Molecular Weight656.64 g/mol
Exact Mass656.22
IUPAC Name7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)C2C3C=CC(COCC(O)COCOCC(O)COCC45C=CC(O4)C4C(=O)N(c6ccc(O)cc6)C(=O)C45)(O3)C2C1=O
InChIInChI=1S/C32H36N2O13/c1-33-27(38)23-21-6-8-31(46-21,25(23)29(33)40)14-42-10-19(36)12-44-16-45-13-20(37)11-43-15-32-9-7-22(47-32)24-26(32)30(41)34(28(24)39)17-2-4-18(35)5-3-17/h2-9,19-26,35-37H,10-16H2,1H3
InChIKeyRRBBDIDFNAFHTP-UHFFFAOYSA-N
XLogP-1.11
TPSA190.83 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.64
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-[6-[7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 176774732
7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 176877964
[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 23938673
(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate
CID 176825630
[(3aS,4R,7R,7aR)-2-(4-ethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126311922
ethyl 4-[(3aR,4S,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 715009
(3aS,4R,7S,7aR)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1240134
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124755151
(3aS,4R,7S,7aR)-7-(hydroxymethyl)-2-(4-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1339389
(3aR,4R,7S,7aR)-7-(hydroxymethyl)-2-(4-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11898307
(3aR,4S,7S,7aS)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50919188
[(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294302

Frequently Asked Questions

What is the IUPAC name of 7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 176820383) is 7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is CN1C(=O)C2C3C=CC(COCC(O)COCOCC(O)COCC45C=CC(O4)C4C(=O)N(c6ccc(O)cc6)C(=O)C45)(O3)C2C1=O.
What is the InChIKey of 7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is RRBBDIDFNAFHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O13/c1-33-27(38)23-21-6-8-31(46-21,25(23)29(33)40)14-42-10-19(36)12-44-16-45-13-20(37)11-43-15-32-9-7-22(47-32)24-26(32)30(41)34(28(24)39)17-2-4-18(35)5-3-17/h2-9,19-26,35-37H,10-16H2,1H3.
What are the key properties of 7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 656.64 g/mol, XLogP of -1.11, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 176820383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).