[1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate

C29H41F3O5S — CID 135011258

IUPAC[1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(CO[C@H]2CCC3CCCCC3[C@H]2C2C(OS(=O)(=O)C(F)(F)F)CCC3CCCCC32)cc1
InChIInChI=1S/C29H41F3O5S/c1-35-22-14-10-19(11-15-22)18-36-25-16-12-20-6-2-4-8-23(20)27(25)28-24-9-5-3-7-21(24)13-17-26(28)37-38(33,34)29(30,31)32/h10-11,14-15,20-21,23-28H,2-9,12-13,16-18H2,1H3/t20?,21?,23?,24?,25-,26?,27+,28?/m0/s1
InChIKeyHCQHJOJPGOYXGF-DMHCVEDSSA-N
MW558.70 g/mol
LogP7.25
Rot. Bonds7

About [1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate

[1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 135011258) has the molecular formula C29H41F3O5S and a molecular weight of 558.70 g/mol. Its IUPAC name is [1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID135011258
Molecular FormulaC29H41F3O5S
Molecular Weight558.70 g/mol
Exact Mass558.26
IUPAC Name[1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(CO[C@H]2CCC3CCCCC3[C@H]2C2C(OS(=O)(=O)C(F)(F)F)CCC3CCCCC32)cc1
InChIInChI=1S/C29H41F3O5S/c1-35-22-14-10-19(11-15-22)18-36-25-16-12-20-6-2-4-8-23(20)27(25)28-24-9-5-3-7-21(24)13-17-26(28)37-38(33,34)29(30,31)32/h10-11,14-15,20-21,23-28H,2-9,12-13,16-18H2,1H3/t20?,21?,23?,24?,25-,26?,27+,28?/m0/s1
InChIKeyHCQHJOJPGOYXGF-DMHCVEDSSA-N
XLogP7.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 57.25
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 [1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

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[2-[3-Methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate
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2'-Methoxy-2-trifluoromethanesulfonyloxy-1,1'-binaphthalene
CID 71533841
[7-Methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 23024166
[(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate
CID 15120848
[(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 138969447
(R)-2'-Benzyloxy-[1,1'-binaphthalen]-2-yl trifluoromethanesulfonate
CID 139086941
1,2,3,4-Tetrahydro-6-Methoxy-2-Naphthalenemethanol Trifluoromethanesulfonate
CID 10041913
2-(Trifluoromethanesulfonyloxy)-2'-(4'-methoxybenzyloxy)-1,1'-binaphthyl
CID 11092738
[7-Methoxy-8-[2-methoxy-7-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 19067274
[2-(1-Adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate
CID 19920516

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 135011258) is [1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate is COc1ccc(CO[C@H]2CCC3CCCCC3[C@H]2C2C(OS(=O)(=O)C(F)(F)F)CCC3CCCCC32)cc1.
What is the InChIKey of [1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is HCQHJOJPGOYXGF-DMHCVEDSSA-N. The full InChI is InChI=1S/C29H41F3O5S/c1-35-22-14-10-19(11-15-22)18-36-25-16-12-20-6-2-4-8-23(20)27(25)28-24-9-5-3-7-21(24)13-17-26(28)37-38(33,34)29(30,31)32/h10-11,14-15,20-21,23-28H,2-9,12-13,16-18H2,1H3/t20?,21?,23?,24?,25-,26?,27+,28?/m0/s1.
What are the key properties of [1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate?
[1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 558.70 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,2S)-2-[(4-methoxyphenyl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135011258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).