[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate

C17H19F3O5S — CID 138976501

IUPAC[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(OS(=O)(=O)C(F)(F)F)cc1OC2(C)C
InChIInChI=1S/C17H19F3O5S/c1-9-4-5-12-11(6-9)15-13(21)7-10(8-14(15)24-16(12,2)3)25-26(22,23)17(18,19)20/h4,7-8,11-12,21H,5-6H2,1-3H3/t11-,12-/m1/s1
InChIKeyRVOKRKNIYPLCMW-VXGBXAGGSA-N
MW392.40 g/mol
LogP4.23
Rot. Bonds2

About [(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate

[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate (PubChem CID 138976501) has the molecular formula C17H19F3O5S and a molecular weight of 392.40 g/mol. Its IUPAC name is [(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate
PubChem CID138976501
Molecular FormulaC17H19F3O5S
Molecular Weight392.40 g/mol
Exact Mass392.09
IUPAC Name[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(OS(=O)(=O)C(F)(F)F)cc1OC2(C)C
InChIInChI=1S/C17H19F3O5S/c1-9-4-5-12-11(6-9)15-13(21)7-10(8-14(15)24-16(12,2)3)25-26(22,23)17(18,19)20/h4,7-8,11-12,21H,5-6H2,1-3H3/t11-,12-/m1/s1
InChIKeyRVOKRKNIYPLCMW-VXGBXAGGSA-N
XLogP4.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate (CID 138976501) is [(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate is CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(OS(=O)(=O)C(F)(F)F)cc1OC2(C)C.
What is the InChIKey of [(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate?
The InChIKey is RVOKRKNIYPLCMW-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H19F3O5S/c1-9-4-5-12-11(6-9)15-13(21)7-10(8-14(15)24-16(12,2)3)25-26(22,23)17(18,19)20/h4,7-8,11-12,21H,5-6H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of [(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate?
[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate has a molecular weight of 392.40 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138976501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).