6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid

C34H42N2O10 — CID 6639070

IUPAC6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]3c2ccccc2OCCO)C1=O
InChIInChI=1S/C34H42N2O10/c37-17-18-46-25-10-6-5-9-21(25)28-20-13-14-22-29(33(44)35(31(22)42)15-7-1-3-11-26(38)39)23(20)19-24-30(28)34(45)36(32(24)43)16-8-2-4-12-27(40)41/h5-6,9-10,13,22-24,28-30,37H,1-4,7-8,11-12,14-19H2,(H,38,39)(H,40,41)/t22-,23+,24+,28+,29-,30+/m0/s1
InChIKeyZPUQNYIOVFCFTG-XYYXWUNESA-N
MW638.71 g/mol
LogP2.98
Rot. Bonds16

About 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid

6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 6639070) has the molecular formula C34H42N2O10 and a molecular weight of 638.71 g/mol. Its IUPAC name is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
PubChem CID6639070
Molecular FormulaC34H42N2O10
Molecular Weight638.71 g/mol
Exact Mass638.28
IUPAC Name6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]3c2ccccc2OCCO)C1=O
InChIInChI=1S/C34H42N2O10/c37-17-18-46-25-10-6-5-9-21(25)28-20-13-14-22-29(33(44)35(31(22)42)15-7-1-3-11-26(38)39)23(20)19-24-30(28)34(45)36(32(24)43)16-8-2-4-12-27(40)41/h5-6,9-10,13,22-24,28-30,37H,1-4,7-8,11-12,14-19H2,(H,38,39)(H,40,41)/t22-,23+,24+,28+,29-,30+/m0/s1
InChIKeyZPUQNYIOVFCFTG-XYYXWUNESA-N
XLogP2.98
TPSA178.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.71
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid with MolForge

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Related Compounds

6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6637778
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6638614
2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4088949
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2-carboxyethyl)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6637890
4-[6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 4146550
4-[8-(3-carboxypropyl)-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4559388
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6637815
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6647340
(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6639052
3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4100664
4-[(3aS,6R,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6666149
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(5-carboxypentyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6638120

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 6639070) is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]3c2ccccc2OCCO)C1=O.
What is the InChIKey of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The InChIKey is ZPUQNYIOVFCFTG-XYYXWUNESA-N. The full InChI is InChI=1S/C34H42N2O10/c37-17-18-46-25-10-6-5-9-21(25)28-20-13-14-22-29(33(44)35(31(22)42)15-7-1-3-11-26(38)39)23(20)19-24-30(28)34(45)36(32(24)43)16-8-2-4-12-27(40)41/h5-6,9-10,13,22-24,28-30,37H,1-4,7-8,11-12,14-19H2,(H,38,39)(H,40,41)/t22-,23+,24+,28+,29-,30+/m0/s1.
What are the key properties of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 638.71 g/mol, XLogP of 2.98, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 6639070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).