(8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol

C26H49FO2 — CID 118630649

IUPAC(8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol
SMILESCC1CCC(C(O)CCC(C)(C)CCC(O)[C@H](C)CC2CCC(C)CC2F)CC1
InChIInChI=1S/C26H49FO2/c1-18-6-9-21(10-7-18)25(29)13-15-26(4,5)14-12-24(28)20(3)17-22-11-8-19(2)16-23(22)27/h18-25,28-29H,6-17H2,1-5H3/t18?,19?,20-,21?,22?,23?,24?,25?/m1/s1
InChIKeyRCLIUBLBJPJPPW-LHTASOQRSA-N
MW412.67 g/mol
LogP6.92
Rot. Bonds10

About (8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol

(8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol (PubChem CID 118630649) has the molecular formula C26H49FO2 and a molecular weight of 412.67 g/mol. Its IUPAC name is (8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol.

Molecular Properties

Compound Name(8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol
PubChem CID118630649
Molecular FormulaC26H49FO2
Molecular Weight412.67 g/mol
Exact Mass412.37
IUPAC Name(8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol
SMILESCC1CCC(C(O)CCC(C)(C)CCC(O)[C@H](C)CC2CCC(C)CC2F)CC1
InChIInChI=1S/C26H49FO2/c1-18-6-9-21(10-7-18)25(29)13-15-26(4,5)14-12-24(28)20(3)17-22-11-8-19(2)16-23(22)27/h18-25,28-29H,6-17H2,1-5H3/t18?,19?,20-,21?,22?,23?,24?,25?/m1/s1
InChIKeyRCLIUBLBJPJPPW-LHTASOQRSA-N
XLogP6.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol?
The IUPAC name of (8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol (CID 118630649) is (8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol.
What is the SMILES notation for (8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol?
The canonical SMILES for (8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol is CC1CCC(C(O)CCC(C)(C)CCC(O)[C@H](C)CC2CCC(C)CC2F)CC1.
What is the InChIKey of (8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol?
The InChIKey is RCLIUBLBJPJPPW-LHTASOQRSA-N. The full InChI is InChI=1S/C26H49FO2/c1-18-6-9-21(10-7-18)25(29)13-15-26(4,5)14-12-24(28)20(3)17-22-11-8-19(2)16-23(22)27/h18-25,28-29H,6-17H2,1-5H3/t18?,19?,20-,21?,22?,23?,24?,25?/m1/s1.
What are the key properties of (8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol?
(8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol has a molecular weight of 412.67 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol is sourced from PubChem (CID 118630649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).