[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

C21H37FO4 — CID 123619827

IUPAC[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
SMILESCCC(C)C1(C)C(O)C2OC(C(CF)OC(C)=O)CC(C)C2C1(C)CC
InChIInChI=1S/C21H37FO4/c1-8-13(4)21(7)19(24)18-17(20(21,6)9-2)12(3)10-15(26-18)16(11-22)25-14(5)23/h12-13,15-19,24H,8-11H2,1-7H3
InChIKeyASERAHRGWKYVJH-UHFFFAOYSA-N
MW372.52 g/mol
LogP4.14
Rot. Bonds6

About [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

[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 (PubChem CID 123619827) has the molecular formula C21H37FO4 and a molecular weight of 372.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123619827
Molecular FormulaC21H37FO4
Molecular Weight372.52 g/mol
Exact Mass372.27
IUPAC Name[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
SMILESCCC(C)C1(C)C(O)C2OC(C(CF)OC(C)=O)CC(C)C2C1(C)CC
InChIInChI=1S/C21H37FO4/c1-8-13(4)21(7)19(24)18-17(20(21,6)9-2)12(3)10-15(26-18)16(11-22)25-14(5)23/h12-13,15-19,24H,8-11H2,1-7H3
InChIKeyASERAHRGWKYVJH-UHFFFAOYSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Launch Full Analysis

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
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
Ethyl 9-ethylenedioxy-15-hydroxy-prostanoate
CID 68124126
2-ethyl-7-[(5R,6S)-6-(3-hydroxyoctyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxin-5-yl]heptanoic acid
CID 68124428
(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
[2-Hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate
CID 123179279
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)C1(C)C(O)C2OC(C(CF)OC(C)=O)CC(C)C2C1(C)CC.
What is the InChIKey of [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?
The InChIKey is ASERAHRGWKYVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FO4/c1-8-13(4)21(7)19(24)18-17(20(21,6)9-2)12(3)10-15(26-18)16(11-22)25-14(5)23/h12-13,15-19,24H,8-11H2,1-7H3.
What are the key properties of [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?
[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 has a molecular weight of 372.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123619827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).