(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

C28H34N2O8 — CID 102371762

IUPAC(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
SMILESCC1=C(CC2(CC3=C(C)C[C@@H]4C(=O)N(C)C(=O)[C@@H]4C3)C(=O)OC(C)(C)OC2=O)C[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C28H34N2O8/c1-13-7-17-19(23(33)29(5)21(17)31)9-15(13)11-28(25(35)37-27(3,4)38-26(28)36)12-16-10-20-18(8-14(16)2)22(32)30(6)24(20)34/h17-20H,7-12H2,1-6H3/t17-,18-,19+,20+/m0/s1
InChIKeyFWLRAZVWWJYVBL-VNTMZGSJSA-N
MW526.59 g/mol
LogP2.27
Rot. Bonds4

About (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

(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 (PubChem CID 102371762) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102371762
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Name(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
SMILESCC1=C(CC2(CC3=C(C)C[C@@H]4C(=O)N(C)C(=O)[C@@H]4C3)C(=O)OC(C)(C)OC2=O)C[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C28H34N2O8/c1-13-7-17-19(23(33)29(5)21(17)31)9-15(13)11-28(25(35)37-27(3,4)38-26(28)36)12-16-10-20-18(8-14(16)2)22(32)30(6)24(20)34/h17-20H,7-12H2,1-6H3/t17-,18-,19+,20+/m0/s1
InChIKeyFWLRAZVWWJYVBL-VNTMZGSJSA-N
XLogP2.27
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (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 with MolForge

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Related Compounds

methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate
CID 102371760
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-[[(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(CC2(CC3=C(C)C[C@@H]4C(=O)N(C)C(=O)[C@@H]4C3)C(=O)OC(C)(C)OC2=O)C[C@H]2C(=O)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is FWLRAZVWWJYVBL-VNTMZGSJSA-N. The full InChI is InChI=1S/C28H34N2O8/c1-13-7-17-19(23(33)29(5)21(17)31)9-15(13)11-28(25(35)37-27(3,4)38-26(28)36)12-16-10-20-18(8-14(16)2)22(32)30(6)24(20)34/h17-20H,7-12H2,1-6H3/t17-,18-,19+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.59 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102371762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).