2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate

C17H24O5 — CID 66780361

IUPAC2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate
SMILESCOC(=O)C12CCC(=O)C=C1CCC(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H24O5/c1-16(2,3)22-14(19)11-5-6-12-9-13(18)7-8-17(12,10-11)15(20)21-4/h9,11H,5-8,10H2,1-4H3
InChIKeyTUNKTOOSKCQHHE-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.58
Rot. Bonds2

About 2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate

2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate (PubChem CID 66780361) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate
PubChem CID66780361
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate
SMILESCOC(=O)C12CCC(=O)C=C1CCC(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H24O5/c1-16(2,3)22-14(19)11-5-6-12-9-13(18)7-8-17(12,10-11)15(20)21-4/h9,11H,5-8,10H2,1-4H3
InChIKeyTUNKTOOSKCQHHE-UHFFFAOYSA-N
XLogP2.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate (CID 66780361) is 2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate is COC(=O)C12CCC(=O)C=C1CCC(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate?
The InChIKey is TUNKTOOSKCQHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-16(2,3)22-14(19)11-5-6-12-9-13(18)7-8-17(12,10-11)15(20)21-4/h9,11H,5-8,10H2,1-4H3.
What are the key properties of 2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate?
2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate is sourced from PubChem (CID 66780361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).