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

C22H24O2 — CID 25257699

IUPAC(2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one
SMILESCC[C@@]12CC(=O)[C@@H](c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C22H24O2/c1-2-22-14-21(24)19(15-6-4-3-5-7-15)13-17(22)9-8-16-12-18(23)10-11-20(16)22/h3-7,10-12,17,19,23H,2,8-9,13-14H2,1H3/t17-,19-,22-/m1/s1
InChIKeyXVLGZKCUMJONJZ-SFGWALBWSA-N
MW320.43 g/mol
LogP4.75
Rot. Bonds2

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

(2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one (PubChem CID 25257699) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one.

Molecular Properties

Compound Name(2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one
PubChem CID25257699
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name(2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one
SMILESCC[C@@]12CC(=O)[C@@H](c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C22H24O2/c1-2-22-14-21(24)19(15-6-4-3-5-7-15)13-17(22)9-8-16-12-18(23)10-11-20(16)22/h3-7,10-12,17,19,23H,2,8-9,13-14H2,1H3/t17-,19-,22-/m1/s1
InChIKeyXVLGZKCUMJONJZ-SFGWALBWSA-N
XLogP4.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The IUPAC name of (2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one (CID 25257699) is (2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one.
What is the SMILES notation for (2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The canonical SMILES for (2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one is CC[C@@]12CC(=O)[C@@H](c3ccccc3)C[C@H]1CCc1cc(O)ccc12.
What is the InChIKey of (2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The InChIKey is XVLGZKCUMJONJZ-SFGWALBWSA-N. The full InChI is InChI=1S/C22H24O2/c1-2-22-14-21(24)19(15-6-4-3-5-7-15)13-17(22)9-8-16-12-18(23)10-11-20(16)22/h3-7,10-12,17,19,23H,2,8-9,13-14H2,1H3/t17-,19-,22-/m1/s1.
What are the key properties of (2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
(2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one has a molecular weight of 320.43 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one is sourced from PubChem (CID 25257699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).