[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate

C23H25F3O5S — CID 59504455

IUPAC[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc([C@@H]2Cc3c(OS(=O)(=O)C(F)(F)F)cc(OC)cc3[C@@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C23H25F3O5S/c1-29-15-9-7-14(8-10-15)19-13-21-20(18-6-4-3-5-17(18)19)11-16(30-2)12-22(21)31-32(27,28)23(24,25)26/h7-12,17-19H,3-6,13H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyBXHXIZFKBBUJKC-OTWHNJEPSA-N
MW470.51 g/mol
LogP5.55
Rot. Bonds5

About [(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate

[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate (PubChem CID 59504455) has the molecular formula C23H25F3O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is [(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate
PubChem CID59504455
Molecular FormulaC23H25F3O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Name[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc([C@@H]2Cc3c(OS(=O)(=O)C(F)(F)F)cc(OC)cc3[C@@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C23H25F3O5S/c1-29-15-9-7-14(8-10-15)19-13-21-20(18-6-4-3-5-17(18)19)11-16(30-2)12-22(21)31-32(27,28)23(24,25)26/h7-12,17-19H,3-6,13H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyBXHXIZFKBBUJKC-OTWHNJEPSA-N
XLogP5.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate 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

9,10-Dihydro-1-((4-hydroxyphenyl)methyl)-4-methoxy-2,7-phenanthrenediol
CID 11163864
3-[(4-Hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
CID 14630662
Sinensol A
CID 10737359
2-Hydroxy4,7-dimethoxy-9,10-dihydrophenanthrene
CID 24762426
(1S,2S,3S)-6,7,8-trimethoxy-2,3-dimethyl-1-(3,4,5-trimethoxyphenyl)tetralin
CID 145967339
3,9,10,11-Tetramethoxy-5,7-dihydrodibenzo[c,e]oxepin-4-yl trifluoromethanesulfonate
CID 24959805
Sinensol C
CID 10549832
Sinensol B
CID 10598739
8-(4-Hydroxy-benzyl)-7-methoxy-9,10-dihydro-phenanthrene-2,5-diol
CID 44392570
2,3,4,6,7-Pentamethoxy-9,10-Dihydrophenanthrene
CID 21629844
9,10-Dihydro-5,7-dimethoxy-2-phenanthrenol
CID 181686
2,4,7-Trimethoxy-9,10-dihydrophenanthrene
CID 15693459

Frequently Asked Questions

What is the IUPAC name of [(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate (CID 59504455) is [(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate is COc1ccc([C@@H]2Cc3c(OS(=O)(=O)C(F)(F)F)cc(OC)cc3[C@@H]3CCCC[C@H]23)cc1.
What is the InChIKey of [(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate?
The InChIKey is BXHXIZFKBBUJKC-OTWHNJEPSA-N. The full InChI is InChI=1S/C23H25F3O5S/c1-29-15-9-7-14(8-10-15)19-13-21-20(18-6-4-3-5-17(18)19)11-16(30-2)12-22(21)31-32(27,28)23(24,25)26/h7-12,17-19H,3-6,13H2,1-2H3/t17-,18+,19-/m0/s1.
What are the key properties of [(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate?
[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate has a molecular weight of 470.51 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59504455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).