[(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate

C20H27F3O8S — CID 46899777

IUPAC[(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)cc2c1[C@@H]1C[C@@H](OCOC)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C20H27F3O8S/c1-19(2)15-6-5-12(28-10-26-3)7-14(15)18-16(29-11-27-4)8-13(9-17(18)30-19)31-32(24,25)20(21,22)23/h8-9,12,14-15H,5-7,10-11H2,1-4H3/t12-,14+,15+/m0/s1
InChIKeyDSUWRMMHYAZEHM-NWANDNLSSA-N
MW484.49 g/mol
LogP3.94
Rot. Bonds8

About [(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate

[(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate (PubChem CID 46899777) has the molecular formula C20H27F3O8S and a molecular weight of 484.49 g/mol. Its IUPAC name is [(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate
PubChem CID46899777
Molecular FormulaC20H27F3O8S
Molecular Weight484.49 g/mol
Exact Mass484.14
IUPAC Name[(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)cc2c1[C@@H]1C[C@@H](OCOC)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C20H27F3O8S/c1-19(2)15-6-5-12(28-10-26-3)7-14(15)18-16(29-11-27-4)8-13(9-17(18)30-19)31-32(24,25)20(21,22)23/h8-9,12,14-15H,5-7,10-11H2,1-4H3/t12-,14+,15+/m0/s1
InChIKeyDSUWRMMHYAZEHM-NWANDNLSSA-N
XLogP3.94
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate (CID 46899777) is [(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate is COCOc1cc(OS(=O)(=O)C(F)(F)F)cc2c1[C@@H]1C[C@@H](OCOC)CC[C@H]1C(C)(C)O2.
What is the InChIKey of [(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate?
The InChIKey is DSUWRMMHYAZEHM-NWANDNLSSA-N. The full InChI is InChI=1S/C20H27F3O8S/c1-19(2)15-6-5-12(28-10-26-3)7-14(15)18-16(29-11-27-4)8-13(9-17(18)30-19)31-32(24,25)20(21,22)23/h8-9,12,14-15H,5-7,10-11H2,1-4H3/t12-,14+,15+/m0/s1.
What are the key properties of [(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate?
[(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate has a molecular weight of 484.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9S,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 46899777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).