bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate

C28H34N2O10 — CID 54156838

IUPACbis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate
SMILESO=C(OCCn1c(O)c2c(c1O)CC1OC1C2)C1CCCCC1C(=O)OCCn1c(O)c2c(c1O)CC1OC1C2
InChIInChI=1S/C28H34N2O10/c31-23-15-9-19-20(39-19)10-16(15)24(32)29(23)5-7-37-27(35)13-3-1-2-4-14(13)28(36)38-8-6-30-25(33)17-11-21-22(40-21)12-18(17)26(30)34/h13-14,19-22,31-34H,1-12H2
InChIKeyOLRGFFMNQJPJFX-UHFFFAOYSA-N
MW558.58 g/mol
LogP1.44
Rot. Bonds8

About bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate

bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate (PubChem CID 54156838) has the molecular formula C28H34N2O10 and a molecular weight of 558.58 g/mol. Its IUPAC name is bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate
PubChem CID54156838
Molecular FormulaC28H34N2O10
Molecular Weight558.58 g/mol
Exact Mass558.22
IUPAC Namebis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate
SMILESO=C(OCCn1c(O)c2c(c1O)CC1OC1C2)C1CCCCC1C(=O)OCCn1c(O)c2c(c1O)CC1OC1C2
InChIInChI=1S/C28H34N2O10/c31-23-15-9-19-20(39-19)10-16(15)24(32)29(23)5-7-37-27(35)13-3-1-2-4-14(13)28(36)38-8-6-30-25(33)17-11-21-22(40-21)12-18(17)26(30)34/h13-14,19-22,31-34H,1-12H2
InChIKeyOLRGFFMNQJPJFX-UHFFFAOYSA-N
XLogP1.44
TPSA168.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol
CID 91075653
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate
CID 91697761
bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 18779252
2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate
CID 167333273
2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid
CID 163685839
2-O-(2-methoxyethyl) 1-O-(2-piperidin-1-ylethyl) cyclohexane-1,2-dicarboxylate
CID 164933243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-O-tert-butyl 1-O-(2-hydroxyethyl) cyclohexane-1,2-dicarboxylate
CID 66983618
2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane
CID 145003680
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate
CID 7052246

Frequently Asked Questions

What is the IUPAC name of bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate (CID 54156838) is bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate is O=C(OCCn1c(O)c2c(c1O)CC1OC1C2)C1CCCCC1C(=O)OCCn1c(O)c2c(c1O)CC1OC1C2.
What is the InChIKey of bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is OLRGFFMNQJPJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O10/c31-23-15-9-19-20(39-19)10-16(15)24(32)29(23)5-7-37-27(35)13-3-1-2-4-14(13)28(36)38-8-6-30-25(33)17-11-21-22(40-21)12-18(17)26(30)34/h13-14,19-22,31-34H,1-12H2.
What are the key properties of bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate?
bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 558.58 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 54156838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).