(1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one

C21H36F2O3 — CID 122493462

IUPAC(1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one
SMILESCCCCC(F)(F)C1CC[C@@H]2[C@@H](CCCCCCC(=O)O1)[C@@H](O)C[C@H]2C
InChIInChI=1S/C21H36F2O3/c1-3-4-13-21(22,23)19-12-11-16-15(2)14-18(24)17(16)9-7-5-6-8-10-20(25)26-19/h15-19,24H,3-14H2,1-2H3/t15-,16+,17-,18+,19?/m1/s1
InChIKeyODNUBVNBJPQQIO-AQVVAKNZSA-N
MW374.51 g/mol
LogP5.49
Rot. Bonds4

About (1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one

(1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one (PubChem CID 122493462) has the molecular formula C21H36F2O3 and a molecular weight of 374.51 g/mol. Its IUPAC name is (1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one.

Molecular Properties

Compound Name(1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one
PubChem CID122493462
Molecular FormulaC21H36F2O3
Molecular Weight374.51 g/mol
Exact Mass374.26
IUPAC Name(1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one
SMILESCCCCC(F)(F)C1CC[C@@H]2[C@@H](CCCCCCC(=O)O1)[C@@H](O)C[C@H]2C
InChIInChI=1S/C21H36F2O3/c1-3-4-13-21(22,23)19-12-11-16-15(2)14-18(24)17(16)9-7-5-6-8-10-20(25)26-19/h15-19,24H,3-14H2,1-2H3/t15-,16+,17-,18+,19?/m1/s1
InChIKeyODNUBVNBJPQQIO-AQVVAKNZSA-N
XLogP5.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one?
The IUPAC name of (1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one (CID 122493462) is (1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one.
What is the SMILES notation for (1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one?
The canonical SMILES for (1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one is CCCCC(F)(F)C1CC[C@@H]2[C@@H](CCCCCCC(=O)O1)[C@@H](O)C[C@H]2C.
What is the InChIKey of (1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one?
The InChIKey is ODNUBVNBJPQQIO-AQVVAKNZSA-N. The full InChI is InChI=1S/C21H36F2O3/c1-3-4-13-21(22,23)19-12-11-16-15(2)14-18(24)17(16)9-7-5-6-8-10-20(25)26-19/h15-19,24H,3-14H2,1-2H3/t15-,16+,17-,18+,19?/m1/s1.
What are the key properties of (1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one?
(1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one has a molecular weight of 374.51 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,16R)-4-(1,1-difluoropentyl)-14-hydroxy-16-methyl-5-oxabicyclo[11.3.0]hexadecan-6-one is sourced from PubChem (CID 122493462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).