4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid

C30H33NO7 — CID 6666692

IUPAC4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
SMILESCC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(O)c(C)c3)C3=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C30H33NO7/c1-14-12-17(7-10-22(14)32)25-18-8-9-19-24(29(38)31(28(19)37)11-5-6-23(33)34)20(18)13-21-26(35)15(2)16(3)27(36)30(21,25)4/h7-8,10,12,19-21,24-25,32H,5-6,9,11,13H2,1-4H3,(H,33,34)/t19-,20+,21-,24-,25-,30+/m0/s1
InChIKeySJINVJNUBKDSTA-LBRLEAPVSA-N
MW519.59 g/mol
LogP3.71
Rot. Bonds5

About 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid

4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid (PubChem CID 6666692) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
PubChem CID6666692
Molecular FormulaC30H33NO7
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Name4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
SMILESCC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(O)c(C)c3)C3=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C30H33NO7/c1-14-12-17(7-10-22(14)32)25-18-8-9-19-24(29(38)31(28(19)37)11-5-6-23(33)34)20(18)13-21-26(35)15(2)16(3)27(36)30(21,25)4/h7-8,10,12,19-21,24-25,32H,5-6,9,11,13H2,1-4H3,(H,33,34)/t19-,20+,21-,24-,25-,30+/m0/s1
InChIKeySJINVJNUBKDSTA-LBRLEAPVSA-N
XLogP3.71
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid with MolForge

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Related Compounds

4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6666802
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6638538
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666674
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6658056
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6645135
(3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666707
4-[6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 5048615
4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4096112
6-[6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 4062004
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6660069
6-(4-hydroxy-3-methylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5043641
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6645174

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?
The IUPAC name of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid (CID 6666692) is 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?
The canonical SMILES for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid is CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(O)c(C)c3)C3=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]2C1=O.
What is the InChIKey of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?
The InChIKey is SJINVJNUBKDSTA-LBRLEAPVSA-N. The full InChI is InChI=1S/C30H33NO7/c1-14-12-17(7-10-22(14)32)25-18-8-9-19-24(29(38)31(28(19)37)11-5-6-23(33)34)20(18)13-21-26(35)15(2)16(3)27(36)30(21,25)4/h7-8,10,12,19-21,24-25,32H,5-6,9,11,13H2,1-4H3,(H,33,34)/t19-,20+,21-,24-,25-,30+/m0/s1.
What are the key properties of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?
4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid has a molecular weight of 519.59 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 6666692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).