tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate

C19H24O3 — CID 135036034

IUPACtert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)c2ccccc2[C@H]2CCCC[C@@H]12
InChIInChI=1S/C19H24O3/c1-19(2,3)22-18(21)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)17(16)20/h5,7,9,11-12,14,16H,4,6,8,10H2,1-3H3/t12-,14-,16?/m1/s1
InChIKeyLNXXVOWNBJXROK-OJDRRSAWSA-N
MW300.40 g/mol
LogP4.11
Rot. Bonds1

About tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate

tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate (PubChem CID 135036034) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate
PubChem CID135036034
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Nametert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)c2ccccc2[C@H]2CCCC[C@@H]12
InChIInChI=1S/C19H24O3/c1-19(2,3)22-18(21)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)17(16)20/h5,7,9,11-12,14,16H,4,6,8,10H2,1-3H3/t12-,14-,16?/m1/s1
InChIKeyLNXXVOWNBJXROK-OJDRRSAWSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate?
The IUPAC name of tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate (CID 135036034) is tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate.
What is the SMILES notation for tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate?
The canonical SMILES for tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate is CC(C)(C)OC(=O)C1C(=O)c2ccccc2[C@H]2CCCC[C@@H]12.
What is the InChIKey of tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate?
The InChIKey is LNXXVOWNBJXROK-OJDRRSAWSA-N. The full InChI is InChI=1S/C19H24O3/c1-19(2,3)22-18(21)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)17(16)20/h5,7,9,11-12,14,16H,4,6,8,10H2,1-3H3/t12-,14-,16?/m1/s1.
What are the key properties of tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate?
tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate is sourced from PubChem (CID 135036034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).