diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate

C23H36O5 — CID 138965251

IUPACdiethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate
SMILESCCOC(=O)C(CC(C)C(=O)C1=CC[C@@]2(C)CC(C)(C)CC[C@@H]12)C(=O)OCC
InChIInChI=1S/C23H36O5/c1-7-27-20(25)17(21(26)28-8-2)13-15(3)19(24)16-9-12-23(6)14-22(4,5)11-10-18(16)23/h9,15,17-18H,7-8,10-14H2,1-6H3/t15?,18-,23-/m0/s1
InChIKeyZPMONRUYOGDFSE-UEHPTQOCSA-N
MW392.54 g/mol
LogP4.49
Rot. Bonds8

About diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate

diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate (PubChem CID 138965251) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate
PubChem CID138965251
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namediethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate
SMILESCCOC(=O)C(CC(C)C(=O)C1=CC[C@@]2(C)CC(C)(C)CC[C@@H]12)C(=O)OCC
InChIInChI=1S/C23H36O5/c1-7-27-20(25)17(21(26)28-8-2)13-15(3)19(24)16-9-12-23(6)14-22(4,5)11-10-18(16)23/h9,15,17-18H,7-8,10-14H2,1-6H3/t15?,18-,23-/m0/s1
InChIKeyZPMONRUYOGDFSE-UEHPTQOCSA-N
XLogP4.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate?
The IUPAC name of diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate (CID 138965251) is diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate?
The canonical SMILES for diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate is CCOC(=O)C(CC(C)C(=O)C1=CC[C@@]2(C)CC(C)(C)CC[C@@H]12)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate?
The InChIKey is ZPMONRUYOGDFSE-UEHPTQOCSA-N. The full InChI is InChI=1S/C23H36O5/c1-7-27-20(25)17(21(26)28-8-2)13-15(3)19(24)16-9-12-23(6)14-22(4,5)11-10-18(16)23/h9,15,17-18H,7-8,10-14H2,1-6H3/t15?,18-,23-/m0/s1.
What are the key properties of diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate?
diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate has a molecular weight of 392.54 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate is sourced from PubChem (CID 138965251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).