[(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate

C17H19F3O5S — CID 168916542

IUPAC[(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate
SMILESCC1=C[C@@H]2c3c(O)cc(OS(=O)(=O)C(F)(F)F)cc3OC(C)(C)[C@H]2CC1
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/h6-8,11-12,21H,4-5H2,1-3H3/t11-,12-/m0/s1
InChIKeyAHEOUCWVOVOVCV-RYUDHWBXSA-N
MW392.40 g/mol
LogP4.23
Rot. Bonds2

About [(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate

[(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate (PubChem CID 168916542) has the molecular formula C17H19F3O5S and a molecular weight of 392.40 g/mol. Its IUPAC name is [(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate
PubChem CID168916542
Molecular FormulaC17H19F3O5S
Molecular Weight392.40 g/mol
Exact Mass392.09
IUPAC Name[(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate
SMILESCC1=C[C@@H]2c3c(O)cc(OS(=O)(=O)C(F)(F)F)cc3OC(C)(C)[C@H]2CC1
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/h6-8,11-12,21H,4-5H2,1-3H3/t11-,12-/m0/s1
InChIKeyAHEOUCWVOVOVCV-RYUDHWBXSA-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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Related Compounds

CID 164541274
CID 164541274
(6aS,10aR)-3-ethyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 163806393
(6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
CID 145131186
(6aS,10aR)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-ol
CID 10377167
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
[7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate
CID 118620547
3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 21433402
(6aR,10aR)-6,6,9-trimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 11120702
7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate
CID 118620278
3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 6453619
(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631

Frequently Asked Questions

What is the IUPAC name of [(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate (CID 168916542) is [(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate is CC1=C[C@@H]2c3c(O)cc(OS(=O)(=O)C(F)(F)F)cc3OC(C)(C)[C@H]2CC1.
What is the InChIKey of [(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate?
The InChIKey is AHEOUCWVOVOVCV-RYUDHWBXSA-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/h6-8,11-12,21H,4-5H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of [(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate?
[(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-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 [(6aS,10aS)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 168916542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).