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

C28H34N2O8 — CID 54519142

IUPACbis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
SMILESO=C(OCCn1c(O)c2c(c1O)CC=CC2)C1CCCCC1C(=O)OCCn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C28H34N2O8/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/h1-4,21-22,31-34H,5-16H2
InChIKeyYONNDWJCLGQZJP-UHFFFAOYSA-N
MW526.59 g/mol
LogP3.01
Rot. Bonds8

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

bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate (PubChem CID 54519142) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
PubChem CID54519142
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Namebis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
SMILESO=C(OCCn1c(O)c2c(c1O)CC=CC2)C1CCCCC1C(=O)OCCn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C28H34N2O8/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/h1-4,21-22,31-34H,5-16H2
InChIKeyYONNDWJCLGQZJP-UHFFFAOYSA-N
XLogP3.01
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-hexylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
CID 53647463
[1-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-(4-propylpiperazin-1-yl)propan-2-yl] hexadecanoate
CID 53813250
2-Ethylhexyl 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)hexanoate
CID 53876971
Bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 54156838
Bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate
CID 54190167
[1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 54298217
Bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate
CID 91264550
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
6-[1-Butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
CID 123263081
6-[1,3-Dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid
CID 123355137
6-[4-[5-[2,5-Dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
CID 123489492
6-[1-Butyl-4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
CID 123714054

Frequently Asked Questions

What is the IUPAC name of bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate (CID 54519142) is bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate is O=C(OCCn1c(O)c2c(c1O)CC=CC2)C1CCCCC1C(=O)OCCn1c(O)c2c(c1O)CC=CC2.
What is the InChIKey of bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is YONNDWJCLGQZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O8/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/h1-4,21-22,31-34H,5-16H2.
What are the key properties of bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate?
bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 526.59 g/mol, XLogP of 3.01, 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] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 54519142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).