tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate

C15H22O3 — CID 102319395

IUPACtert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate
SMILESCC(C)(C)OC(=O)C12C=CC(=O)CC1CCCC2
InChIInChI=1S/C15H22O3/c1-14(2,3)18-13(17)15-8-5-4-6-11(15)10-12(16)7-9-15/h7,9,11H,4-6,8,10H2,1-3H3
InChIKeyHVXSIGPYPPZQKD-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.03
Rot. Bonds1

About tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate

tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate (PubChem CID 102319395) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate
PubChem CID102319395
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nametert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate
SMILESCC(C)(C)OC(=O)C12C=CC(=O)CC1CCCC2
InChIInChI=1S/C15H22O3/c1-14(2,3)18-13(17)15-8-5-4-6-11(15)10-12(16)7-9-15/h7,9,11H,4-6,8,10H2,1-3H3
InChIKeyHVXSIGPYPPZQKD-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R,4aR,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate
CID 10314597
methyl (1R,4aS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate
CID 13966181
Ethyl 7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate
CID 345332
ethyl (1R)-1-methyl-2,7-dioxo-3,4,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 374714
methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 11149068
methyl (4aS,6S)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 11323369
methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 11737477
methyl (4aR,8aS)-5-methyl-4,7-dioxo-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate
CID 13676836
ethyl 2-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 14486728
ethyl (4aR,5R)-5-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate
CID 72375137
methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 90894172
tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate
CID 101382424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate?
The IUPAC name of tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate (CID 102319395) is tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate.
What is the SMILES notation for tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate?
The canonical SMILES for tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate is CC(C)(C)OC(=O)C12C=CC(=O)CC1CCCC2.
What is the InChIKey of tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate?
The InChIKey is HVXSIGPYPPZQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2,3)18-13(17)15-8-5-4-6-11(15)10-12(16)7-9-15/h7,9,11H,4-6,8,10H2,1-3H3.
What are the key properties of tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate?
tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 102319395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).