methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

C21H27BrO3 — CID 92522923

IUPACmethyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)[C@H](Br)[C@H]12
InChIInChI=1S/C21H27BrO3/c1-12(2)13-7-8-15-14(11-13)17(23)16(22)18-20(15,3)9-6-10-21(18,4)19(24)25-5/h7-8,11-12,16,18H,6,9-10H2,1-5H3/t16-,18-,20+,21+/m0/s1
InChIKeyUMARPJVAPXVBEX-XIGKFDRGSA-N
MW407.35 g/mol
LogP5.01
Rot. Bonds2

About methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (PubChem CID 92522923) has the molecular formula C21H27BrO3 and a molecular weight of 407.35 g/mol. Its IUPAC name is methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
PubChem CID92522923
Molecular FormulaC21H27BrO3
Molecular Weight407.35 g/mol
Exact Mass406.11
IUPAC Namemethyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)[C@H](Br)[C@H]12
InChIInChI=1S/C21H27BrO3/c1-12(2)13-7-8-15-14(11-13)17(23)16(22)18-20(15,3)9-6-10-21(18,4)19(24)25-5/h7-8,11-12,16,18H,6,9-10H2,1-5H3/t16-,18-,20+,21+/m0/s1
InChIKeyUMARPJVAPXVBEX-XIGKFDRGSA-N
XLogP5.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737
methyl (1R,4aS,10aR)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 22296388
methyl 8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate
CID 102581948
(1R,4aR,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 51520203
methyl (1R,4aS,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448062
methyl (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448060
methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate
CID 46945691
methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate
CID 46945891
methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate
CID 46946099
trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate
CID 163092544
methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 44726313
[(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate
CID 11099064

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (CID 92522923) is methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)[C@H](Br)[C@H]12.
What is the InChIKey of methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is UMARPJVAPXVBEX-XIGKFDRGSA-N. The full InChI is InChI=1S/C21H27BrO3/c1-12(2)13-7-8-15-14(11-13)17(23)16(22)18-20(15,3)9-6-10-21(18,4)19(24)25-5/h7-8,11-12,16,18H,6,9-10H2,1-5H3/t16-,18-,20+,21+/m0/s1.
What are the key properties of methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 407.35 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 92522923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).