(3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one

C17H22O3 — CID 58742307

IUPAC(3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one
SMILESCC[C@@]12C[C@@](C)(O)C(=O)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C17H22O3/c1-3-17-10-16(2,20)15(19)9-12(17)5-4-11-8-13(18)6-7-14(11)17/h6-8,12,18,20H,3-5,9-10H2,1-2H3/t12-,16-,17-/m1/s1
InChIKeyLDXLEIKXHMMGEW-CSMYWGQOSA-N
MW274.36 g/mol
LogP2.72
Rot. Bonds1

About (3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one

(3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one (PubChem CID 58742307) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one.

Molecular Properties

Compound Name(3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one
PubChem CID58742307
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one
SMILESCC[C@@]12C[C@@](C)(O)C(=O)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C17H22O3/c1-3-17-10-16(2,20)15(19)9-12(17)5-4-11-8-13(18)6-7-14(11)17/h6-8,12,18,20H,3-5,9-10H2,1-2H3/t12-,16-,17-/m1/s1
InChIKeyLDXLEIKXHMMGEW-CSMYWGQOSA-N
XLogP2.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one with MolForge

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Related Compounds

(3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 25258383
(2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one
CID 25258385
(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 68581610
(2R,3R,4aR,10aR)-3-amino-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,7-diol
CID 68830964
(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
CID 58742309
(2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one
CID 25257699
(3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 142848180
1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone
CID 58742353
(2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 58742319
(2R,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 68830974
7-hydroxy-3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one
CID 12702349
4b-[(4-hydroxyphenyl)methyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-ol
CID 22747819

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one?
The IUPAC name of (3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one (CID 58742307) is (3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one.
What is the SMILES notation for (3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one?
The canonical SMILES for (3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one is CC[C@@]12C[C@@](C)(O)C(=O)C[C@H]1CCc1cc(O)ccc12.
What is the InChIKey of (3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one?
The InChIKey is LDXLEIKXHMMGEW-CSMYWGQOSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-17-10-16(2,20)15(19)9-12(17)5-4-11-8-13(18)6-7-14(11)17/h6-8,12,18,20H,3-5,9-10H2,1-2H3/t12-,16-,17-/m1/s1.
What are the key properties of (3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one?
(3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one has a molecular weight of 274.36 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one is sourced from PubChem (CID 58742307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).