tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate

C18H22O4 — CID 132989947

IUPACtert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(O)C(=O)c2ccccc2[C@@H]2CCC[C@@H]21
InChIInChI=1S/C18H22O4/c1-17(2,3)22-16(20)18(21)14-10-6-9-12(14)11-7-4-5-8-13(11)15(18)19/h4-5,7-8,12,14,21H,6,9-10H2,1-3H3/t12-,14-,18?/m0/s1
InChIKeyMLZSLXDJTVEWRR-OHASFMIRSA-N
MW302.37 g/mol
LogP2.84
Rot. Bonds1

About tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate

tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate (PubChem CID 132989947) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
PubChem CID132989947
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Nametert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(O)C(=O)c2ccccc2[C@@H]2CCC[C@@H]21
InChIInChI=1S/C18H22O4/c1-17(2,3)22-16(20)18(21)14-10-6-9-12(14)11-7-4-5-8-13(11)15(18)19/h4-5,7-8,12,14,21H,6,9-10H2,1-3H3/t12-,14-,18?/m0/s1
InChIKeyMLZSLXDJTVEWRR-OHASFMIRSA-N
XLogP2.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.84
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 (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
CID 132606035
tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
CID 102130368
tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 102600196
tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate
CID 135036034
(3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid
CID 124707596
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate
CID 11399449
tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056606
tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate
CID 102319397
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroindene-2-carboxylic acid
CID 118703190

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate?
The IUPAC name of tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate (CID 132989947) is tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate is CC(C)(C)OC(=O)C1(O)C(=O)c2ccccc2[C@@H]2CCC[C@@H]21.
What is the InChIKey of tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate?
The InChIKey is MLZSLXDJTVEWRR-OHASFMIRSA-N. The full InChI is InChI=1S/C18H22O4/c1-17(2,3)22-16(20)18(21)14-10-6-9-12(14)11-7-4-5-8-13(11)15(18)19/h4-5,7-8,12,14,21H,6,9-10H2,1-3H3/t12-,14-,18?/m0/s1.
What are the key properties of tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate?
tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate is sourced from PubChem (CID 132989947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).