methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate

C27H34N2O7 — CID 102371760

IUPACmethyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate
SMILESCOC(=O)C(CC1=C(C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1)(CC1=C(C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1)C(C)=O
InChIInChI=1S/C27H34N2O7/c1-13-7-18-20(24(33)28(4)22(18)31)9-16(13)11-27(15(3)30,26(35)36-6)12-17-10-21-19(8-14(17)2)23(32)29(5)25(21)34/h18-21H,7-12H2,1-6H3/t18-,19-,20+,21+/m0/s1
InChIKeySMIXNEBSISQFAA-UWHLTILDSA-N
MW498.58 g/mol
LogP2.20
Rot. Bonds6

About methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate

methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate (PubChem CID 102371760) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate
PubChem CID102371760
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Namemethyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate
SMILESCOC(=O)C(CC1=C(C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1)(CC1=C(C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1)C(C)=O
InChIInChI=1S/C27H34N2O7/c1-13-7-18-20(24(33)28(4)22(18)31)9-16(13)11-27(15(3)30,26(35)36-6)12-17-10-21-19(8-14(17)2)23(32)29(5)25(21)34/h18-21H,7-12H2,1-6H3/t18-,19-,20+,21+/m0/s1
InChIKeySMIXNEBSISQFAA-UWHLTILDSA-N
XLogP2.20
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate
CID 11812141
Dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate
CID 23244128
(3aR,7aS)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 102371758
(3aS,7aR)-5-[2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-acetyl-3-oxobutyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 102371759
methyl 2-[[(3aS,7aR)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate
CID 102371761
(3aR,7aS)-5-[[5-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]methyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 102371762
(3aR,7aS)-5-[[5-[[(3aS,7aR)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]methyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 102371763

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate?
The IUPAC name of methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate (CID 102371760) is methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate?
The canonical SMILES for methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate is COC(=O)C(CC1=C(C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1)(CC1=C(C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1)C(C)=O.
What is the InChIKey of methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate?
The InChIKey is SMIXNEBSISQFAA-UWHLTILDSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-13-7-18-20(24(33)28(4)22(18)31)9-16(13)11-27(15(3)30,26(35)36-6)12-17-10-21-19(8-14(17)2)23(32)29(5)25(21)34/h18-21H,7-12H2,1-6H3/t18-,19-,20+,21+/m0/s1.
What are the key properties of methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate?
methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate has a molecular weight of 498.58 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate is sourced from PubChem (CID 102371760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).