(3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one

C16H19BrO2 — CID 25258383

IUPAC(3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESCC[C@@]12C[C@H](Br)C(=O)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C16H19BrO2/c1-2-16-9-14(17)15(19)8-11(16)4-3-10-7-12(18)5-6-13(10)16/h5-7,11,14,18H,2-4,8-9H2,1H3/t11-,14+,16-/m1/s1
InChIKeyMGIGNFLQCFHRGH-DIOULYMOSA-N
MW323.23 g/mol
LogP3.73
Rot. Bonds1

About (3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one

(3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one (PubChem CID 25258383) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is (3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one.

Molecular Properties

Compound Name(3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one
PubChem CID25258383
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Name(3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESCC[C@@]12C[C@H](Br)C(=O)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C16H19BrO2/c1-2-16-9-14(17)15(19)8-11(16)4-3-10-7-12(18)5-6-13(10)16/h5-7,11,14,18H,2-4,8-9H2,1H3/t11-,14+,16-/m1/s1
InChIKeyMGIGNFLQCFHRGH-DIOULYMOSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The IUPAC name of (3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one (CID 25258383) is (3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one.
What is the SMILES notation for (3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The canonical SMILES for (3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one is CC[C@@]12C[C@H](Br)C(=O)C[C@H]1CCc1cc(O)ccc12.
What is the InChIKey of (3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The InChIKey is MGIGNFLQCFHRGH-DIOULYMOSA-N. The full InChI is InChI=1S/C16H19BrO2/c1-2-16-9-14(17)15(19)8-11(16)4-3-10-7-12(18)5-6-13(10)16/h5-7,11,14,18H,2-4,8-9H2,1H3/t11-,14+,16-/m1/s1.
What are the key properties of (3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
(3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one has a molecular weight of 323.23 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one is sourced from PubChem (CID 25258383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).