diethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate

C16H24O5 — CID 10968466

IUPACdiethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2[C@H](O)[C@H](C)C=C[C@@H]2C1
InChIInChI=1S/C16H24O5/c1-4-20-14(18)16(15(19)21-5-2)8-11-7-6-10(3)13(17)12(11)9-16/h6-7,10-13,17H,4-5,8-9H2,1-3H3/t10-,11-,12-,13-/m1/s1
InChIKeySHXUAAMULFHRMI-FDYHWXHSSA-N
MW296.36 g/mol
LogP1.69
Rot. Bonds4

About diethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate

diethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate (PubChem CID 10968466) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is diethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
PubChem CID10968466
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namediethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2[C@H](O)[C@H](C)C=C[C@@H]2C1
InChIInChI=1S/C16H24O5/c1-4-20-14(18)16(15(19)21-5-2)8-11-7-6-10(3)13(17)12(11)9-16/h6-7,10-13,17H,4-5,8-9H2,1-3H3/t10-,11-,12-,13-/m1/s1
InChIKeySHXUAAMULFHRMI-FDYHWXHSSA-N
XLogP1.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate (CID 10968466) is diethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H]2[C@H](O)[C@H](C)C=C[C@@H]2C1.
What is the InChIKey of diethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
The InChIKey is SHXUAAMULFHRMI-FDYHWXHSSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-20-14(18)16(15(19)21-5-2)8-11-7-6-10(3)13(17)12(11)9-16/h6-7,10-13,17H,4-5,8-9H2,1-3H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of diethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
diethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate has a molecular weight of 296.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,4R,5R,7aS)-4-hydroxy-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 10968466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).