tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate

C18H21BrO4 — CID 132606035

IUPACtert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(O)C(=O)c2ccc(Br)cc2[C@H]2CCC[C@H]21
InChIInChI=1S/C18H21BrO4/c1-17(2,3)23-16(21)18(22)14-6-4-5-11(14)13-9-10(19)7-8-12(13)15(18)20/h7-9,11,14,22H,4-6H2,1-3H3/t11-,14-,18+/m1/s1
InChIKeyWCEOPWXERBCKCL-OMPKRAJASA-N
MW381.27 g/mol
LogP3.60
Rot. Bonds1

About tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate

tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate (PubChem CID 132606035) has the molecular formula C18H21BrO4 and a molecular weight of 381.27 g/mol. Its IUPAC name is tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
PubChem CID132606035
Molecular FormulaC18H21BrO4
Molecular Weight381.27 g/mol
Exact Mass380.06
IUPAC Nametert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(O)C(=O)c2ccc(Br)cc2[C@H]2CCC[C@H]21
InChIInChI=1S/C18H21BrO4/c1-17(2,3)23-16(21)18(22)14-6-4-5-11(14)13-9-10(19)7-8-12(13)15(18)20/h7-9,11,14,22H,4-6H2,1-3H3/t11-,14-,18+/m1/s1
InChIKeyWCEOPWXERBCKCL-OMPKRAJASA-N
XLogP3.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.60
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 (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
CID 132989947
tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
CID 102130368
tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide
CID 143767561
tert-butyl (4R)-6-bromo-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86337029
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 102600196
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 57366378
tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate?
The IUPAC name of tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate (CID 132606035) is tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate?
The canonical SMILES for tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate is CC(C)(C)OC(=O)[C@@]1(O)C(=O)c2ccc(Br)cc2[C@H]2CCC[C@H]21.
What is the InChIKey of tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate?
The InChIKey is WCEOPWXERBCKCL-OMPKRAJASA-N. The full InChI is InChI=1S/C18H21BrO4/c1-17(2,3)23-16(21)18(22)14-6-4-5-11(14)13-9-10(19)7-8-12(13)15(18)20/h7-9,11,14,22H,4-6H2,1-3H3/t11-,14-,18+/m1/s1.
What are the key properties of tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate?
tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate is sourced from PubChem (CID 132606035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).