bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate

C28H32N2O8 — CID 54190167

IUPACbis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate
SMILESO=C(OCCn1c(O)c2c(c1O)CC=CC2)C1CC=CCC1C(=O)OCCn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C28H32N2O8/c31-23-17-7-1-2-8-18(17)24(32)29(23)13-15-37-27(35)21-11-5-6-12-22(21)28(36)38-16-14-30-25(33)19-9-3-4-10-20(19)26(30)34/h1-6,21-22,31-34H,7-16H2
InChIKeyPHYIEVVVFQOINC-UHFFFAOYSA-N
MW524.57 g/mol
LogP2.79
Rot. Bonds8

About bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate

bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 54190167) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate
PubChem CID54190167
Molecular FormulaC28H32N2O8
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC Namebis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate
SMILESO=C(OCCn1c(O)c2c(c1O)CC=CC2)C1CC=CCC1C(=O)OCCn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C28H32N2O8/c31-23-17-7-1-2-8-18(17)24(32)29(23)13-15-37-27(35)21-11-5-6-12-22(21)28(36)38-16-14-30-25(33)19-9-3-4-10-20(19)26(30)34/h1-6,21-22,31-34H,7-16H2
InChIKeyPHYIEVVVFQOINC-UHFFFAOYSA-N
XLogP2.79
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate with MolForge

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Related Compounds

2-Ethylhexyl 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)hexanoate
CID 53876971
[1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 54033337
[1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 54298217
Bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 54519142
2-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate
CID 90975687
2-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)ethyl 2-methylprop-2-enoate
CID 91484419
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

Frequently Asked Questions

What is the IUPAC name of bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate (CID 54190167) is bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate is O=C(OCCn1c(O)c2c(c1O)CC=CC2)C1CC=CCC1C(=O)OCCn1c(O)c2c(c1O)CC=CC2.
What is the InChIKey of bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is PHYIEVVVFQOINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O8/c31-23-17-7-1-2-8-18(17)24(32)29(23)13-15-37-27(35)21-11-5-6-12-22(21)28(36)38-16-14-30-25(33)19-9-3-4-10-20(19)26(30)34/h1-6,21-22,31-34H,7-16H2.
What are the key properties of bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate?
bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 524.57 g/mol, XLogP of 2.79, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 54190167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).