tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate

C25H24O4 — CID 102600196

IUPACtert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(O)C(=O)c2ccccc2C[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C25H24O4/c1-24(2,3)29-23(27)25(28)21(15-17-10-5-7-13-19(17)22(25)26)20-14-8-11-16-9-4-6-12-18(16)20/h4-14,21,28H,15H2,1-3H3/t21-,25-/m1/s1
InChIKeyMEPCZEMQEHUXLD-PXDATVDWSA-N
MW388.46 g/mol
LogP4.44
Rot. Bonds2

About tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate

tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 102600196) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
PubChem CID102600196
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Nametert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(O)C(=O)c2ccccc2C[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C25H24O4/c1-24(2,3)29-23(27)25(28)21(15-17-10-5-7-13-19(17)22(25)26)20-14-8-11-16-9-4-6-12-18(16)20/h4-14,21,28H,15H2,1-3H3/t21-,25-/m1/s1
InChIKeyMEPCZEMQEHUXLD-PXDATVDWSA-N
XLogP4.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
CID 102130368
tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
CID 132989947
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
tert-butyl 5-[(1R)-1-hydroxy-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 162413789
tert-butyl (1R,2R,3S)-3-methyl-2-naphthalen-1-ylcyclobutane-1-carboxylate
CID 102109474
tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 69428584
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
CID 122381333
tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 102078612
cis-methyl (1S,2S)-1-methyl-2-naphthalen-1-ylcyclopropane-1-carboxylate
CID 11184053
tert-butyl (2S)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 134843164
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 122381323

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate (CID 102600196) is tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate is CC(C)(C)OC(=O)[C@]1(O)C(=O)c2ccccc2C[C@@H]1c1cccc2ccccc12.
What is the InChIKey of tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is MEPCZEMQEHUXLD-PXDATVDWSA-N. The full InChI is InChI=1S/C25H24O4/c1-24(2,3)29-23(27)25(28)21(15-17-10-5-7-13-19(17)22(25)26)20-14-8-11-16-9-4-6-12-18(16)20/h4-14,21,28H,15H2,1-3H3/t21-,25-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 102600196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).