6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol

C22H35FO4 — CID 134875048

IUPAC6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol
SMILESCC(C)(C)C(O)CC(OC1CCCCO1)C(C)(F)COCc1ccccc1
InChIInChI=1S/C22H35FO4/c1-21(2,3)18(24)14-19(27-20-12-8-9-13-26-20)22(4,23)16-25-15-17-10-6-5-7-11-17/h5-7,10-11,18-20,24H,8-9,12-16H2,1-4H3
InChIKeyVAHXSYAITJCUJN-UHFFFAOYSA-N
MW382.52 g/mol
LogP4.64
Rot. Bonds9

About 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol

6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol (PubChem CID 134875048) has the molecular formula C22H35FO4 and a molecular weight of 382.52 g/mol. Its IUPAC name is 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol.

Molecular Properties

Compound Name6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol
PubChem CID134875048
Molecular FormulaC22H35FO4
Molecular Weight382.52 g/mol
Exact Mass382.25
IUPAC Name6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol
SMILESCC(C)(C)C(O)CC(OC1CCCCO1)C(C)(F)COCc1ccccc1
InChIInChI=1S/C22H35FO4/c1-21(2,3)18(24)14-19(27-20-12-8-9-13-26-20)22(4,23)16-25-15-17-10-6-5-7-11-17/h5-7,10-11,18-20,24H,8-9,12-16H2,1-4H3
InChIKeyVAHXSYAITJCUJN-UHFFFAOYSA-N
XLogP4.64
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol?
The IUPAC name of 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol (CID 134875048) is 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol.
What is the SMILES notation for 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol?
The canonical SMILES for 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol is CC(C)(C)C(O)CC(OC1CCCCO1)C(C)(F)COCc1ccccc1.
What is the InChIKey of 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol?
The InChIKey is VAHXSYAITJCUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FO4/c1-21(2,3)18(24)14-19(27-20-12-8-9-13-26-20)22(4,23)16-25-15-17-10-6-5-7-11-17/h5-7,10-11,18-20,24H,8-9,12-16H2,1-4H3.
What are the key properties of 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol?
6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol has a molecular weight of 382.52 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol is sourced from PubChem (CID 134875048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).