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

C28H30N2O10 — CID 6637890

IUPAC3-[(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
SMILESCCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]23)c1O
InChIInChI=1S/C28H30N2O10/c1-2-40-18-5-3-4-14(24(18)35)21-13-6-7-15-22(27(38)29(25(15)36)10-8-19(31)32)16(13)12-17-23(21)28(39)30(26(17)37)11-9-20(33)34/h3-6,15-17,21-23,35H,2,7-12H2,1H3,(H,31,32)(H,33,34)/t15-,16+,17+,21+,22-,23+/m0/s1
InChIKeyGOTRQIDURLGLJI-UYMTVXDKSA-N
MW554.55 g/mol
LogP1.38
Rot. Bonds9

About 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

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 (PubChem CID 6637890) has the molecular formula C28H30N2O10 and a molecular weight of 554.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID6637890
Molecular FormulaC28H30N2O10
Molecular Weight554.55 g/mol
Exact Mass554.19
IUPAC Name3-[(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
SMILESCCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]23)c1O
InChIInChI=1S/C28H30N2O10/c1-2-40-18-5-3-4-14(24(18)35)21-13-6-7-15-22(27(38)29(25(15)36)10-8-19(31)32)16(13)12-17-23(21)28(39)30(26(17)37)11-9-20(33)34/h3-6,15-17,21-23,35H,2,7-12H2,1H3,(H,31,32)(H,33,34)/t15-,16+,17+,21+,22-,23+/m0/s1
InChIKeyGOTRQIDURLGLJI-UYMTVXDKSA-N
XLogP1.38
TPSA178.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637865
6-(3-ethoxy-2-hydroxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4223909
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
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
2,8-bis(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4570849
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6642512
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-[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
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 6637895
3-[6-(3-ethoxy-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 5166836
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
3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 3295970

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]23)c1O.
What is the InChIKey of 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?
The InChIKey is GOTRQIDURLGLJI-UYMTVXDKSA-N. The full InChI is InChI=1S/C28H30N2O10/c1-2-40-18-5-3-4-14(24(18)35)21-13-6-7-15-22(27(38)29(25(15)36)10-8-19(31)32)16(13)12-17-23(21)28(39)30(26(17)37)11-9-20(33)34/h3-6,15-17,21-23,35H,2,7-12H2,1H3,(H,31,32)(H,33,34)/t15-,16+,17+,21+,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 554.55 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6637890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).