[(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate

C29H29F3O4S — CID 131740522

IUPAC[(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCC[C@H]1CC(O)(c3ccccc3)CC[C@@]21Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C29H29F3O4S/c30-29(31,32)37(34,35)36-25-14-15-26-22(18-25)10-7-13-24-20-28(33,23-11-5-2-6-12-23)17-16-27(24,26)19-21-8-3-1-4-9-21/h1-6,8-9,11-12,14-15,18,24,33H,7,10,13,16-17,19-20H2/t24-,27-,28?/m0/s1
InChIKeyRQDHUBBQDIGIJE-USLGXFOBSA-N
MW530.61 g/mol
LogP6.42
Rot. Bonds5

About [(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate

[(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate (PubChem CID 131740522) has the molecular formula C29H29F3O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is [(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate
PubChem CID131740522
Molecular FormulaC29H29F3O4S
Molecular Weight530.61 g/mol
Exact Mass530.17
IUPAC Name[(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCC[C@H]1CC(O)(c3ccccc3)CC[C@@]21Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C29H29F3O4S/c30-29(31,32)37(34,35)36-25-14-15-26-22(18-25)10-7-13-24-20-28(33,23-11-5-2-6-12-23)17-16-27(24,26)19-21-8-3-1-4-9-21/h1-6,8-9,11-12,14-15,18,24,33H,7,10,13,16-17,19-20H2/t24-,27-,28?/m0/s1
InChIKeyRQDHUBBQDIGIJE-USLGXFOBSA-N
XLogP6.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 68580774
[(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate
CID 88951845
[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate
CID 90908665
4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid
CID 69444648
[1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate
CID 86722479
[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate
CID 87505088
(2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68581280
(2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68582617
[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 118023315
(2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate
CID 160671235
(4bR,7S)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
CID 70919803
(4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
CID 59243445

Frequently Asked Questions

What is the IUPAC name of [(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate?
The IUPAC name of [(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate (CID 131740522) is [(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)CCC[C@H]1CC(O)(c3ccccc3)CC[C@@]21Cc1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate?
The InChIKey is RQDHUBBQDIGIJE-USLGXFOBSA-N. The full InChI is InChI=1S/C29H29F3O4S/c30-29(31,32)37(34,35)36-25-14-15-26-22(18-25)10-7-13-24-20-28(33,23-11-5-2-6-12-23)17-16-27(24,26)19-21-8-3-1-4-9-21/h1-6,8-9,11-12,14-15,18,24,33H,7,10,13,16-17,19-20H2/t24-,27-,28?/m0/s1.
What are the key properties of [(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate?
[(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate has a molecular weight of 530.61 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,11S)-1-benzyl-13-hydroxy-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate is sourced from PubChem (CID 131740522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).