[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

C21H36F2O4 — CID 123552585

IUPAC[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
SMILESCC(=O)OC(C1CC(C)C2C(O1)C(F)(F)C(C)(C(C)C)C2(C)C)C(C)(C)O
InChIInChI=1S/C21H36F2O4/c1-11(2)20(9)18(5,6)15-12(3)10-14(27-17(15)21(20,22)23)16(19(7,8)25)26-13(4)24/h11-12,14-17,25H,10H2,1-9H3
InChIKeyXHZZKCBFEGXALA-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.44
Rot. Bonds4

About [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

[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 (PubChem CID 123552585) has the molecular formula C21H36F2O4 and a molecular weight of 390.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123552585
Molecular FormulaC21H36F2O4
Molecular Weight390.51 g/mol
Exact Mass390.26
IUPAC Name[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
SMILESCC(=O)OC(C1CC(C)C2C(O1)C(F)(F)C(C)(C(C)C)C2(C)C)C(C)(C)O
InChIInChI=1S/C21H36F2O4/c1-11(2)20(9)18(5,6)15-12(3)10-14(27-17(15)21(20,22)23)16(19(7,8)25)26-13(4)24/h11-12,14-17,25H,10H2,1-9H3
InChIKeyXHZZKCBFEGXALA-UHFFFAOYSA-N
XLogP4.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[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
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
[(1S)-1-[(2R,4R,4bS,8S)-4,4b-dimethyl-8-[2-(2,2,6-trimethylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a,9,9a-decahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate
CID 68246416
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC(C1CC(C)C2C(O1)C(F)(F)C(C)(C(C)C)C2(C)C)C(C)(C)O.
What is the InChIKey of [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?
The InChIKey is XHZZKCBFEGXALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2O4/c1-11(2)20(9)18(5,6)15-12(3)10-14(27-17(15)21(20,22)23)16(19(7,8)25)26-13(4)24/h11-12,14-17,25H,10H2,1-9H3.
What are the key properties of [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?
[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 has a molecular weight of 390.51 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123552585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).