tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate

C15H22O4 — CID 57031762

IUPACtert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(=O)C2=C(CCC(O)C2)C1
InChIInChI=1S/C15H22O4/c1-15(2,3)19-14(18)10-6-9-4-5-11(16)8-12(9)13(17)7-10/h10-11,16H,4-8H2,1-3H3
InChIKeyOFMOSNVHILOIBY-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.15
Rot. Bonds1

About tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate

tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate (PubChem CID 57031762) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
PubChem CID57031762
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nametert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(=O)C2=C(CCC(O)C2)C1
InChIInChI=1S/C15H22O4/c1-15(2,3)19-14(18)10-6-9-4-5-11(16)8-12(9)13(17)7-10/h10-11,16H,4-8H2,1-3H3
InChIKeyOFMOSNVHILOIBY-UHFFFAOYSA-N
XLogP2.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
CID 102378135
Methyl 2-[4-(2-hydroxyethyl)-3-methyl-2-oxocyclopent-3-en-1-yl]acetate
CID 353897
2,3,4-Trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
CID 21342003
Ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate
CID 10638505
methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate
CID 11054201
Ethyl 8-oxo-1,2,3,4,5,6,7,8-octahydro-1-naphthalenecarboxylate
CID 14002574
Ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate
CID 14026422
methyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
CID 102378136
6-Hydroxy-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 129994584
(2R,6R)-6-hydroxy-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 131142750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate (CID 57031762) is tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate is CC(C)(C)OC(=O)C1CC(=O)C2=C(CCC(O)C2)C1.
What is the InChIKey of tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate?
The InChIKey is OFMOSNVHILOIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-15(2,3)19-14(18)10-6-9-4-5-11(16)8-12(9)13(17)7-10/h10-11,16H,4-8H2,1-3H3.
What are the key properties of tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate?
tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 57031762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).