diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

C17H26O4 — CID 162397531

IUPACdiethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)(C)[C@H]2C=CCC[C@H]21
InChIInChI=1S/C17H26O4/c1-5-20-14(18)17(15(19)21-6-2)11-16(3,4)12-9-7-8-10-13(12)17/h7,9,12-13H,5-6,8,10-11H2,1-4H3/t12-,13+/m0/s1
InChIKeySRHUFVIJTLBSRK-QWHCGFSZSA-N
MW294.39 g/mol
LogP3.11
Rot. Bonds4

About diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (PubChem CID 162397531) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
PubChem CID162397531
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namediethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)(C)[C@H]2C=CCC[C@H]21
InChIInChI=1S/C17H26O4/c1-5-20-14(18)17(15(19)21-6-2)11-16(3,4)12-9-7-8-10-13(12)17/h7,9,12-13H,5-6,8,10-11H2,1-4H3/t12-,13+/m0/s1
InChIKeySRHUFVIJTLBSRK-QWHCGFSZSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (CID 162397531) is diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)(C)[C@H]2C=CCC[C@H]21.
What is the InChIKey of diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is SRHUFVIJTLBSRK-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-20-14(18)17(15(19)21-6-2)11-16(3,4)12-9-7-8-10-13(12)17/h7,9,12-13H,5-6,8,10-11H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 162397531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).