2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol

C24H41F3O3 — CID 68572259

IUPAC2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol
SMILESCC(CC=CC(O)(CC1CCC2C(O)CCC[C@]12C)C(F)(F)F)CCCC(C)(C)O
InChIInChI=1S/C24H41F3O3/c1-17(8-5-13-21(2,3)29)9-6-15-23(30,24(25,26)27)16-18-11-12-19-20(28)10-7-14-22(18,19)4/h6,15,17-20,28-30H,5,7-14,16H2,1-4H3/t17?,18?,19?,20?,22-,23?/m1/s1
InChIKeyPEXMBDVIYTZBTQ-GEEIGOFMSA-N
MW434.58 g/mol
LogP5.77
Rot. Bonds9

About 2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol

2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol (PubChem CID 68572259) has the molecular formula C24H41F3O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol.

Molecular Properties

Compound Name2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol
PubChem CID68572259
Molecular FormulaC24H41F3O3
Molecular Weight434.58 g/mol
Exact Mass434.30
IUPAC Name2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol
SMILESCC(CC=CC(O)(CC1CCC2C(O)CCC[C@]12C)C(F)(F)F)CCCC(C)(C)O
InChIInChI=1S/C24H41F3O3/c1-17(8-5-13-21(2,3)29)9-6-15-23(30,24(25,26)27)16-18-11-12-19-20(28)10-7-14-22(18,19)4/h6,15,17-20,28-30H,5,7-14,16H2,1-4H3/t17?,18?,19?,20?,22-,23?/m1/s1
InChIKeyPEXMBDVIYTZBTQ-GEEIGOFMSA-N
XLogP5.77
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol?
The IUPAC name of 2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol (CID 68572259) is 2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol.
What is the SMILES notation for 2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol?
The canonical SMILES for 2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol is CC(CC=CC(O)(CC1CCC2C(O)CCC[C@]12C)C(F)(F)F)CCCC(C)(C)O.
What is the InChIKey of 2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol?
The InChIKey is PEXMBDVIYTZBTQ-GEEIGOFMSA-N. The full InChI is InChI=1S/C24H41F3O3/c1-17(8-5-13-21(2,3)29)9-6-15-23(30,24(25,26)27)16-18-11-12-19-20(28)10-7-14-22(18,19)4/h6,15,17-20,28-30H,5,7-14,16H2,1-4H3/t17?,18?,19?,20?,22-,23?/m1/s1.
What are the key properties of 2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol?
2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol has a molecular weight of 434.58 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol is sourced from PubChem (CID 68572259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).