methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate

C24H21NO8 — CID 6666089

IUPACmethyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(CO)o4)C4=C(C[C@H]32)C(=O)C=C(C)C4=O)C1=O
InChIInChI=1S/C24H21NO8/c1-10-7-16(27)15-8-14-12(19(20(15)21(10)28)17-6-3-11(9-26)33-17)4-5-13-18(14)23(30)25(22(13)29)24(31)32-2/h3-4,6-7,13-14,18-19,26H,5,8-9H2,1-2H3/t13-,14+,18-,19+/m0/s1
InChIKeyXVKFYAAUQXEKOD-QABNGEJJSA-N
MW451.43 g/mol
LogP1.97
Rot. Bonds2

About methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate

methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate (PubChem CID 6666089) has the molecular formula C24H21NO8 and a molecular weight of 451.43 g/mol. Its IUPAC name is methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
PubChem CID6666089
Molecular FormulaC24H21NO8
Molecular Weight451.43 g/mol
Exact Mass451.13
IUPAC Namemethyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(CO)o4)C4=C(C[C@H]32)C(=O)C=C(C)C4=O)C1=O
InChIInChI=1S/C24H21NO8/c1-10-7-16(27)15-8-14-12(19(20(15)21(10)28)17-6-3-11(9-26)33-17)4-5-13-18(14)23(30)25(22(13)29)24(31)32-2/h3-4,6-7,13-14,18-19,26H,5,8-9H2,1-2H3/t13-,14+,18-,19+/m0/s1
InChIKeyXVKFYAAUQXEKOD-QABNGEJJSA-N
XLogP1.97
TPSA131.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate with MolForge

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Related Compounds

6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 4614693
6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4153620
2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3394658
3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
CID 5091411
methyl (3aS,6R,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 6664987
(3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666102
4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6664591
methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 4165872
methyl (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 6664683
9-bromo-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4574158
(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664583
methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 5008884

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?
The IUPAC name of methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate (CID 6666089) is methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate.
What is the SMILES notation for methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?
The canonical SMILES for methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate is COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(CO)o4)C4=C(C[C@H]32)C(=O)C=C(C)C4=O)C1=O.
What is the InChIKey of methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?
The InChIKey is XVKFYAAUQXEKOD-QABNGEJJSA-N. The full InChI is InChI=1S/C24H21NO8/c1-10-7-16(27)15-8-14-12(19(20(15)21(10)28)17-6-3-11(9-26)33-17)4-5-13-18(14)23(30)25(22(13)29)24(31)32-2/h3-4,6-7,13-14,18-19,26H,5,8-9H2,1-2H3/t13-,14+,18-,19+/m0/s1.
What are the key properties of methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?
methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate has a molecular weight of 451.43 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate is sourced from PubChem (CID 6666089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).