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

C22H29F3O4S — CID 58560619

IUPAC[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate
SMILESCCCCCc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2
InChIInChI=1S/C22H29F3O4S/c1-5-6-7-8-15-12-18-20(19(13-15)29-30(26,27)22(23,24)25)16-11-14(2)9-10-17(16)21(3,4)28-18/h9,12-13,16-17H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1
InChIKeyMHFUHVLMJZQNLR-IAGOWNOFSA-N
MW446.53 g/mol
LogP6.26
Rot. Bonds6

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

[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate (PubChem CID 58560619) has the molecular formula C22H29F3O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate
PubChem CID58560619
Molecular FormulaC22H29F3O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate
SMILESCCCCCc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2
InChIInChI=1S/C22H29F3O4S/c1-5-6-7-8-15-12-18-20(19(13-15)29-30(26,27)22(23,24)25)16-11-14(2)9-10-17(16)21(3,4)28-18/h9,12-13,16-17H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1
InChIKeyMHFUHVLMJZQNLR-IAGOWNOFSA-N
XLogP6.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate (CID 58560619) is [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate is CCCCCc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2.
What is the InChIKey of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate?
The InChIKey is MHFUHVLMJZQNLR-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H29F3O4S/c1-5-6-7-8-15-12-18-20(19(13-15)29-30(26,27)22(23,24)25)16-11-14(2)9-10-17(16)21(3,4)28-18/h9,12-13,16-17H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate?
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate has a molecular weight of 446.53 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58560619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).