[(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate

C23H27F3O5S — CID 88569112

IUPAC[(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate
SMILESCOC1=CCC([C@@H]2Cc3c(OS(=O)(=O)C(F)(F)F)cc(OC)cc3[C@@H]3CCCC[C@@H]32)C=C1
InChIInChI=1S/C23H27F3O5S/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/h7,9-12,14,17-19H,3-6,8,13H2,1-2H3/t14?,17-,18+,19-/m0/s1
InChIKeyCEGFZAGURVFULW-JVPQYHMTSA-N
MW472.53 g/mol
LogP5.48
Rot. Bonds5

About [(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate

[(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate (PubChem CID 88569112) has the molecular formula C23H27F3O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is [(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate
PubChem CID88569112
Molecular FormulaC23H27F3O5S
Molecular Weight472.53 g/mol
Exact Mass472.15
IUPAC Name[(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate
SMILESCOC1=CCC([C@@H]2Cc3c(OS(=O)(=O)C(F)(F)F)cc(OC)cc3[C@@H]3CCCC[C@@H]32)C=C1
InChIInChI=1S/C23H27F3O5S/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/h7,9-12,14,17-19H,3-6,8,13H2,1-2H3/t14?,17-,18+,19-/m0/s1
InChIKeyCEGFZAGURVFULW-JVPQYHMTSA-N
XLogP5.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 55.48
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,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate (CID 88569112) is [(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate is COC1=CCC([C@@H]2Cc3c(OS(=O)(=O)C(F)(F)F)cc(OC)cc3[C@@H]3CCCC[C@@H]32)C=C1.
What is the InChIKey of [(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate?
The InChIKey is CEGFZAGURVFULW-JVPQYHMTSA-N. The full InChI is InChI=1S/C23H27F3O5S/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/h7,9-12,14,17-19H,3-6,8,13H2,1-2H3/t14?,17-,18+,19-/m0/s1.
What are the key properties of [(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate?
[(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate has a molecular weight of 472.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bR,8aR,9S)-3-methoxy-9-(4-methoxycyclohexa-2,4-dien-1-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88569112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).