[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

C19H34O5 — CID 123791961

IUPAC[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
SMILESCC(=O)OC(C1CC(C)C2C(O1)C(O)C(C)(C)C2(C)C)C(C)(C)O
InChIInChI=1S/C19H34O5/c1-10-9-12(16(19(7,8)22)23-11(2)20)24-14-13(10)17(3,4)18(5,6)15(14)21/h10,12-16,21-22H,9H2,1-8H3
InChIKeySKGXPUDNZSTIOM-UHFFFAOYSA-N
MW342.48 g/mol
LogP2.53
Rot. Bonds3

About [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

[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 (PubChem CID 123791961) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123791961
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name[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
SMILESCC(=O)OC(C1CC(C)C2C(O1)C(O)C(C)(C)C2(C)C)C(C)(C)O
InChIInChI=1S/C19H34O5/c1-10-9-12(16(19(7,8)22)23-11(2)20)24-14-13(10)17(3,4)18(5,6)15(14)21/h10,12-16,21-22H,9H2,1-8H3
InChIKeySKGXPUDNZSTIOM-UHFFFAOYSA-N
XLogP2.53
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
[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-[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC(C1CC(C)C2C(O1)C(O)C(C)(C)C2(C)C)C(C)(C)O.
What is the InChIKey of [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?
The InChIKey is SKGXPUDNZSTIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5/c1-10-9-12(16(19(7,8)22)23-11(2)20)24-14-13(10)17(3,4)18(5,6)15(14)21/h10,12-16,21-22H,9H2,1-8H3.
What are the key properties of [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?
[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 has a molecular weight of 342.48 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123791961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).