(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C17H21BrO2 — CID 134962714

IUPAC(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC1(C)CCC[C@]2(C)c3ccc(O)c(Br)c3C(=O)CC12
InChIInChI=1S/C17H21BrO2/c1-16(2)7-4-8-17(3)10-5-6-11(19)15(18)14(10)12(20)9-13(16)17/h5-6,13,19H,4,7-9H2,1-3H3/t13?,17-/m1/s1
InChIKeyDXPDDYDUBADAQC-LRHAYUFXSA-N
MW337.26 g/mol
LogP4.83
Rot. Bonds

About (4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 134962714) has the molecular formula C17H21BrO2 and a molecular weight of 337.26 g/mol. Its IUPAC name is (4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID134962714
Molecular FormulaC17H21BrO2
Molecular Weight337.26 g/mol
Exact Mass336.07
IUPAC Name(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC1(C)CCC[C@]2(C)c3ccc(O)c(Br)c3C(=O)CC12
InChIInChI=1S/C17H21BrO2/c1-16(2)7-4-8-17(3)10-5-6-11(19)15(18)14(10)12(20)9-13(16)17/h5-6,13,19H,4,7-9H2,1-3H3/t13?,17-/m1/s1
InChIKeyDXPDDYDUBADAQC-LRHAYUFXSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione
CID 134956147
(4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 638511
(4aS)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134169933
(4aR,10aR)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163112070
(2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 10108282
(4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
CID 10016971
(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652
6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162860786
(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
(5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione
CID 139591300
(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
CID 11075693

Frequently Asked Questions

What is the IUPAC name of (4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 134962714) is (4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is CC1(C)CCC[C@]2(C)c3ccc(O)c(Br)c3C(=O)CC12.
What is the InChIKey of (4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is DXPDDYDUBADAQC-LRHAYUFXSA-N. The full InChI is InChI=1S/C17H21BrO2/c1-16(2)7-4-8-17(3)10-5-6-11(19)15(18)14(10)12(20)9-13(16)17/h5-6,13,19H,4,7-9H2,1-3H3/t13?,17-/m1/s1.
What are the key properties of (4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 337.26 g/mol, XLogP of 4.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 134962714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).