[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

C21H38O5 — CID 123889801

IUPAC[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
SMILESCCC(=O)OC(C1CC(C)C2C(O1)C(O)C(C)(CC)C2(C)C)C(C)(C)O
InChIInChI=1S/C21H38O5/c1-9-14(22)26-18(20(6,7)24)13-11-12(3)15-16(25-13)17(23)21(8,10-2)19(15,4)5/h12-13,15-18,23-24H,9-11H2,1-8H3
InChIKeyZPHXMDJDJNVQSA-UHFFFAOYSA-N
MW370.53 g/mol
LogP3.31
Rot. Bonds5

About [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

[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 (PubChem CID 123889801) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123889801
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name[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
SMILESCCC(=O)OC(C1CC(C)C2C(O1)C(O)C(C)(CC)C2(C)C)C(C)(C)O
InChIInChI=1S/C21H38O5/c1-9-14(22)26-18(20(6,7)24)13-11-12(3)15-16(25-13)17(23)21(8,10-2)19(15,4)5/h12-13,15-18,23-24H,9-11H2,1-8H3
InChIKeyZPHXMDJDJNVQSA-UHFFFAOYSA-N
XLogP3.31
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [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 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
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
[(2R,5S,6S,7S,8R,10R)-5,7-dihydroxy-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2,2-dimethylpropanoate
CID 134957300
2-[(1S,3R,4S)-3,4-dihydroxy-2,2,3-trimethylcyclopentyl]ethyl acetate
CID 12088406
2-[(1S,3R,4S)-3,4-dihydroxy-2,2,4-trimethylcyclopentyl]ethyl acetate
CID 21580134
9-Ethylenedioxy-15-hydroxy-15-methyl-prostanoic acid
CID 68123769
Ethyl 9-ethylenedioxy-15-hydroxy-prostanoate
CID 68124126
Ethyl 9-ethylenedioxy-15-hydroxy-15-methylprostanoate
CID 68124131
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)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate
CID 89435948

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(=O)OC(C1CC(C)C2C(O1)C(O)C(C)(CC)C2(C)C)C(C)(C)O.
What is the InChIKey of [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?
The InChIKey is ZPHXMDJDJNVQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-9-14(22)26-18(20(6,7)24)13-11-12(3)15-16(25-13)17(23)21(8,10-2)19(15,4)5/h12-13,15-18,23-24H,9-11H2,1-8H3.
What are the key properties of [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?
[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 has a molecular weight of 370.53 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123889801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).