2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate

C26H32N2O8 — CID 91537605

IUPAC2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(O)c2c(c1O)CC(C1CCc3c(c(O)n(CCOC(=O)C=C)c3O)C1)CC2
InChIInChI=1S/C26H32N2O8/c1-3-21(29)35-11-9-27-23(31)17-7-5-15(13-19(17)25(27)33)16-6-8-18-20(14-16)26(34)28(24(18)32)10-12-36-22(30)4-2/h3-4,15-16,31-34H,1-2,5-14H2
InChIKeyBCRPGQVHONOMGQ-UHFFFAOYSA-N
MW500.55 g/mol
LogP2.48
Rot. Bonds9

About 2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate

2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate (PubChem CID 91537605) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate
PubChem CID91537605
Molecular FormulaC26H32N2O8
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Name2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(O)c2c(c1O)CC(C1CCc3c(c(O)n(CCOC(=O)C=C)c3O)C1)CC2
InChIInChI=1S/C26H32N2O8/c1-3-21(29)35-11-9-27-23(31)17-7-5-15(13-19(17)25(27)33)16-6-8-18-20(14-16)26(34)28(24(18)32)10-12-36-22(30)4-2/h3-4,15-16,31-34H,1-2,5-14H2
InChIKeyBCRPGQVHONOMGQ-UHFFFAOYSA-N
XLogP2.48
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate with MolForge

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Related Compounds

2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate
CID 54060804
2-(1,3-Dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate
CID 54113372
[3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate
CID 54120412
2-[2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate
CID 54153329
Bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate
CID 54190167
[3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 54222576
Bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 54519142
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate
CID 54534582
5-[1,3-Dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90934136
1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate
CID 90935864
1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate
CID 91279858
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2-methylprop-2-enoate
CID 91504250

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate?
The IUPAC name of 2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate (CID 91537605) is 2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate?
The canonical SMILES for 2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate is C=CC(=O)OCCn1c(O)c2c(c1O)CC(C1CCc3c(c(O)n(CCOC(=O)C=C)c3O)C1)CC2.
What is the InChIKey of 2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate?
The InChIKey is BCRPGQVHONOMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O8/c1-3-21(29)35-11-9-27-23(31)17-7-5-15(13-19(17)25(27)33)16-6-8-18-20(14-16)26(34)28(24(18)32)10-12-36-22(30)4-2/h3-4,15-16,31-34H,1-2,5-14H2.
What are the key properties of 2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate?
2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate has a molecular weight of 500.55 g/mol, XLogP of 2.48, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1,3-dihydroxy-2-(2-prop-2-enoyloxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl prop-2-enoate is sourced from PubChem (CID 91537605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).