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

C16H20O3 — CID 25258385

IUPAC(2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one
SMILESCC[C@@]12CC(=O)[C@@H](O)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C16H20O3/c1-2-16-9-15(19)14(18)8-11(16)4-3-10-7-12(17)5-6-13(10)16/h5-7,11,14,17-18H,2-4,8-9H2,1H3/t11-,14+,16-/m1/s1
InChIKeyDSSHWTJMAJAJCR-DIOULYMOSA-N
MW260.33 g/mol
LogP2.33
Rot. Bonds1

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

(2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one (PubChem CID 25258385) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one.

Molecular Properties

Compound Name(2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one
PubChem CID25258385
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one
SMILESCC[C@@]12CC(=O)[C@@H](O)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C16H20O3/c1-2-16-9-15(19)14(18)8-11(16)4-3-10-7-12(17)5-6-13(10)16/h5-7,11,14,17-18H,2-4,8-9H2,1H3/t11-,14+,16-/m1/s1
InChIKeyDSSHWTJMAJAJCR-DIOULYMOSA-N
XLogP2.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one with MolForge

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Related Compounds

(2R,4aR,10aR)-4a-ethyl-7-hydroxy-2-phenyl-1,2,4,9,10,10a-hexahydrophenanthren-3-one
CID 25257699
(3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 25258383
(3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one
CID 58742307
(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 68581610
7-phenyl-4b-propyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-ol
CID 142848181
4b-[(4-hydroxyphenyl)methyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-ol
CID 22747819
(2R,3R,4aR,10aR)-3-amino-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,7-diol
CID 68830964
(3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 142848180
(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
CID 58742309
(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
(8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 90910768

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The IUPAC name of (2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one (CID 25258385) is (2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one.
What is the SMILES notation for (2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The canonical SMILES for (2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one is CC[C@@]12CC(=O)[C@@H](O)C[C@H]1CCc1cc(O)ccc12.
What is the InChIKey of (2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The InChIKey is DSSHWTJMAJAJCR-DIOULYMOSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-16-9-15(19)14(18)8-11(16)4-3-10-7-12(17)5-6-13(10)16/h5-7,11,14,17-18H,2-4,8-9H2,1H3/t11-,14+,16-/m1/s1.
What are the key properties of (2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
(2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one has a molecular weight of 260.33 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one is sourced from PubChem (CID 25258385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).