[(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate

C22H33F3O6S — CID 25128604

IUPAC[(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate
SMILESCOCO[C@H]1CC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)C(F)(F)F)[C@H](C)[C@H]3C(=O)C[C@H]2C1(C)C
InChIInChI=1S/C22H33F3O6S/c1-13-14(11-31-32(27,28)22(23,24)25)6-7-15-19(13)16(26)10-17-20(2,3)18(30-12-29-5)8-9-21(15,17)4/h11,13,15,17-19H,6-10,12H2,1-5H3/b14-11+/t13-,15-,17-,18-,19+,21+/m0/s1
InChIKeyMRYORTBAHACXEJ-RGANBJROSA-N
MW482.56 g/mol
LogP4.80
Rot. Bonds5

About [(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate

[(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate (PubChem CID 25128604) has the molecular formula C22H33F3O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is [(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate
PubChem CID25128604
Molecular FormulaC22H33F3O6S
Molecular Weight482.56 g/mol
Exact Mass482.19
IUPAC Name[(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate
SMILESCOCO[C@H]1CC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)C(F)(F)F)[C@H](C)[C@H]3C(=O)C[C@H]2C1(C)C
InChIInChI=1S/C22H33F3O6S/c1-13-14(11-31-32(27,28)22(23,24)25)6-7-15-19(13)16(26)10-17-20(2,3)18(30-12-29-5)8-9-21(15,17)4/h11,13,15,17-19H,6-10,12H2,1-5H3/b14-11+/t13-,15-,17-,18-,19+,21+/m0/s1
InChIKeyMRYORTBAHACXEJ-RGANBJROSA-N
XLogP4.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate with MolForge

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Related Compounds

2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate
CID 25128605
[(2S,4aR,4bS,7E,8R,8aS,10aR)-1,1,4a,8-tetramethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate
CID 162905215
2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride
CID 20839036
methyl 2-acetyloxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 163028667
2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate
CID 162974991
methyl (1S,4aS,4bS,7E,8R,8aR,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 163191166
methyl (1R,2S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 72941436
methyl (1R,2S,4aR,4bS,7E,8R,8aR,10aR)-7-[2-[2-(dimethylamino)ethylamino]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 162920305
[(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate
CID 90350337
[(3S,5R,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 23239871
methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
CID 10916914
(1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one
CID 95565732

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate (CID 25128604) is [(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate is COCO[C@H]1CC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)C(F)(F)F)[C@H](C)[C@H]3C(=O)C[C@H]2C1(C)C.
What is the InChIKey of [(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate?
The InChIKey is MRYORTBAHACXEJ-RGANBJROSA-N. The full InChI is InChI=1S/C22H33F3O6S/c1-13-14(11-31-32(27,28)22(23,24)25)6-7-15-19(13)16(26)10-17-20(2,3)18(30-12-29-5)8-9-21(15,17)4/h11,13,15,17-19H,6-10,12H2,1-5H3/b14-11+/t13-,15-,17-,18-,19+,21+/m0/s1.
What are the key properties of [(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate?
[(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate has a molecular weight of 482.56 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate is sourced from PubChem (CID 25128604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).