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

C29H23NO7 — CID 6664683

IUPACmethyl (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
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4c(O)ccc5ccccc45)C4=C(C[C@H]32)C(=O)C(C)=CC4=O)C1=O
InChIInChI=1S/C29H23NO7/c1-13-11-21(32)24-19(26(13)33)12-18-16(8-9-17-22(18)28(35)30(27(17)34)29(36)37-2)25(24)23-15-6-4-3-5-14(15)7-10-20(23)31/h3-8,10-11,17-18,22,25,31H,9,12H2,1-2H3/t17-,18+,22-,25+/m0/s1
InChIKeyCTNKBRHTBMSUMQ-SNMCCPJMSA-N
MW497.50 g/mol
LogP3.74
Rot. Bonds1

About 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

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 (PubChem CID 6664683) has the molecular formula C29H23NO7 and a molecular weight of 497.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID6664683
Molecular FormulaC29H23NO7
Molecular Weight497.50 g/mol
Exact Mass497.15
IUPAC Namemethyl (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
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4c(O)ccc5ccccc45)C4=C(C[C@H]32)C(=O)C(C)=CC4=O)C1=O
InChIInChI=1S/C29H23NO7/c1-13-11-21(32)24-19(26(13)33)12-18-16(8-9-17-22(18)28(35)30(27(17)34)29(36)37-2)25(24)23-15-6-4-3-5-14(15)7-10-20(23)31/h3-8,10-11,17-18,22,25,31H,9,12H2,1-2H3/t17-,18+,22-,25+/m0/s1
InChIKeyCTNKBRHTBMSUMQ-SNMCCPJMSA-N
XLogP3.74
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,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 with MolForge

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Related Compounds

(3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666194
methyl 9-bromo-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 3465438
6-[(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]isoindol-2-yl]hexanoic acid
CID 6664706
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
methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 4171206
(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666207
9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4075446
2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3339719
(3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666211
(3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxynaphthalen-1-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664692
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4c(O)ccc5ccccc45)C4=C(C[C@H]32)C(=O)C(C)=CC4=O)C1=O.
What is the InChIKey of 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?
The InChIKey is CTNKBRHTBMSUMQ-SNMCCPJMSA-N. The full InChI is InChI=1S/C29H23NO7/c1-13-11-21(32)24-19(26(13)33)12-18-16(8-9-17-22(18)28(35)30(27(17)34)29(36)37-2)25(24)23-15-6-4-3-5-14(15)7-10-20(23)31/h3-8,10-11,17-18,22,25,31H,9,12H2,1-2H3/t17-,18+,22-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.50 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6664683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).