[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate

C27H37F3O4 — CID 10576770

IUPAC[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(COC(=O)C(F)(F)F)C[C@H]21
InChIInChI=1S/C27H37F3O4/c1-6-7-8-9-12-25(2,3)18-14-21(31)23-19-13-17(16-33-24(32)27(28,29)30)10-11-20(19)26(4,5)34-22(23)15-18/h10,14-15,19-20,31H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1
InChIKeyBSAPPNYFLGJZKT-PMACEKPBSA-N
MW482.58 g/mol
LogP7.34
Rot. Bonds8

About [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate

[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 10576770) has the molecular formula C27H37F3O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate
PubChem CID10576770
Molecular FormulaC27H37F3O4
Molecular Weight482.58 g/mol
Exact Mass482.26
IUPAC Name[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(COC(=O)C(F)(F)F)C[C@H]21
InChIInChI=1S/C27H37F3O4/c1-6-7-8-9-12-25(2,3)18-14-21(31)23-19-13-17(16-33-24(32)27(28,29)30)10-11-20(19)26(4,5)34-22(23)15-18/h10,14-15,19-20,31H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1
InChIKeyBSAPPNYFLGJZKT-PMACEKPBSA-N
XLogP7.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate (CID 10576770) is [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(COC(=O)C(F)(F)F)C[C@H]21.
What is the InChIKey of [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is BSAPPNYFLGJZKT-PMACEKPBSA-N. The full InChI is InChI=1S/C27H37F3O4/c1-6-7-8-9-12-25(2,3)18-14-21(31)23-19-13-17(16-33-24(32)27(28,29)30)10-11-20(19)26(4,5)34-22(23)15-18/h10,14-15,19-20,31H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1.
What are the key properties of [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate?
[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 482.58 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 10576770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).