(4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C19H24O3 — CID 638511

IUPAC(4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC(=O)c1cc(O)cc2c1C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C
InChIInChI=1S/C19H24O3/c1-11(20)13-8-12(21)9-14-17(13)15(22)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16,21H,5-7,10H2,1-4H3/t16-,19+/m1/s1
InChIKeyUHNLEGMDPBYKCQ-APWZRJJASA-N
MW300.40 g/mol
LogP4.27
Rot. Bonds1

About (4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 638511) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID638511
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC(=O)c1cc(O)cc2c1C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C
InChIInChI=1S/C19H24O3/c1-11(20)13-8-12(21)9-14-17(13)15(22)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16,21H,5-7,10H2,1-4H3/t16-,19+/m1/s1
InChIKeyUHNLEGMDPBYKCQ-APWZRJJASA-N
XLogP4.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one with MolForge

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Related Compounds

(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134962714
(4aS)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134169933
(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652
(1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile
CID 131880506
(4aR,10aR)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163112070
6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162860786
1-(3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-yl)ethanone
CID 22297961
(5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione
CID 134956147
[(4bS,8aS)-4-acetyloxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-yl] acetate
CID 11003905
methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
CID 585506
(4aR,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101029127
(4aS,10aS)-5,6,8-trihydroxy-7-[(2S)-2-hydroxypropyl]-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162853116

Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 638511) is (4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is CC(=O)c1cc(O)cc2c1C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C.
What is the InChIKey of (4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is UHNLEGMDPBYKCQ-APWZRJJASA-N. The full InChI is InChI=1S/C19H24O3/c1-11(20)13-8-12(21)9-14-17(13)15(22)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16,21H,5-7,10H2,1-4H3/t16-,19+/m1/s1.
What are the key properties of (4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 300.40 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 638511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).