6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol

C21H38F2O3 — CID 123950910

IUPAC6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol
SMILESCCC(C)C1(C)C(O)C2OC(C(F)(F)C(C)(C)O)CC(C)C2C1(C)CC
InChIInChI=1S/C21H38F2O3/c1-9-13(4)20(8)17(24)16-15(19(20,7)10-2)12(3)11-14(26-16)21(22,23)18(5,6)25/h12-17,24-25H,9-11H2,1-8H3
InChIKeyBHDQZNYPVFTCAA-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.65
Rot. Bonds5

About 6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol

6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol (PubChem CID 123950910) has the molecular formula C21H38F2O3 and a molecular weight of 376.53 g/mol. Its IUPAC name is 6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol.

Molecular Properties

Compound Name6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol
PubChem CID123950910
Molecular FormulaC21H38F2O3
Molecular Weight376.53 g/mol
Exact Mass376.28
IUPAC Name6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol
SMILESCCC(C)C1(C)C(O)C2OC(C(F)(F)C(C)(C)O)CC(C)C2C1(C)CC
InChIInChI=1S/C21H38F2O3/c1-9-13(4)20(8)17(24)16-15(19(20,7)10-2)12(3)11-14(26-16)21(22,23)18(5,6)25/h12-17,24-25H,9-11H2,1-8H3
InChIKeyBHDQZNYPVFTCAA-UHFFFAOYSA-N
XLogP4.65
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol with MolForge

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Related Compounds

6-Butan-2-yl-5-ethyl-2-(1-fluoro-2-hydroxy-2-methylpropyl)-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol
CID 123391589
[1-(7,7-difluoro-4,5,5,6-tetramethyl-6-propan-2-yl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyran-2-yl)-2-hydroxy-2-methylpropyl] acetate
CID 123552585
[1-(6-Butan-2-yl-5-ethyl-7-hydroxy-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-2-yl)-2-fluoroethyl] acetate
CID 123619827
(1S,4R,7R,8R,9R)-5,5,8,10,10,11,11-heptamethyl-2-oxatricyclo[7.3.0.03,7]dodecan-4-ol
CID 89516837
(1S,4R,8R,9R)-5,5,8,10,10,11,11-heptamethyl-2-oxatricyclo[7.3.0.03,7]dodecan-4-ol
CID 89546320
[1-(6-Butan-2-yl-5-ethyl-7-hydroxy-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-2-yl)-2-hydroxy-2-methylpropyl] acetate
CID 123613393
[1-(6-Butan-2-yl-5-ethyl-7-hydroxy-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-2-yl)-2-hydroxy-2-methylpropyl] propanoate
CID 123746189
[2-Hydroxy-1-(7-hydroxy-4,5,5,6,6-pentamethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-2-yl)-2-methylpropyl] acetate
CID 123791961
[1-(6-Butan-2-yl-5-ethyl-7-hydroxy-6-methanidyl-4,5-dimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-2-yl)-2-hydroxy-2-methylpropyl] acetate
CID 123832100
[1-(6-Ethyl-7-hydroxy-4,5,5,6-tetramethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-2-yl)-2-hydroxy-2-methylpropyl] propanoate
CID 123889801
(1S,4R,7R,8R,9R,11R)-11-butyl-5,5,8,10,10,11-hexamethyl-2-oxatricyclo[7.3.0.03,7]dodecan-4-ol
CID 144305882
(1S,4R,7R,8R,9R,10R)-10-butyl-5,5,8,10,11,11-hexamethyl-2-oxatricyclo[7.3.0.03,7]dodecan-4-ol
CID 144305886

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol?
The IUPAC name of 6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol (CID 123950910) is 6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol.
What is the SMILES notation for 6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol?
The canonical SMILES for 6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol is CCC(C)C1(C)C(O)C2OC(C(F)(F)C(C)(C)O)CC(C)C2C1(C)CC.
What is the InChIKey of 6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol?
The InChIKey is BHDQZNYPVFTCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F2O3/c1-9-13(4)20(8)17(24)16-15(19(20,7)10-2)12(3)11-14(26-16)21(22,23)18(5,6)25/h12-17,24-25H,9-11H2,1-8H3.
What are the key properties of 6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol?
6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol has a molecular weight of 376.53 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2-(1,1-difluoro-2-hydroxy-2-methylpropyl)-5-ethyl-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-7-ol is sourced from PubChem (CID 123950910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).