[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

C23H41O5- — CID 123832100

IUPAC[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
SMILES[CH2-]C1(C(C)CC)C(O)C2OC(C(OC(C)=O)C(C)(C)O)CC(C)C2C1(C)CC
InChIInChI=1S/C23H41O5/c1-10-14(4)23(9)19(25)18-17(22(23,8)11-2)13(3)12-16(28-18)20(21(6,7)26)27-15(5)24/h13-14,16-20,25-26H,9-12H2,1-8H3/q-1
InChIKeyCODOXQKEHHETQN-UHFFFAOYSA-N
MW397.58 g/mol
LogP3.76
Rot. Bonds6

About [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

[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 (PubChem CID 123832100) has the molecular formula C23H41O5- and a molecular weight of 397.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123832100
Molecular FormulaC23H41O5-
Molecular Weight397.58 g/mol
Exact Mass397.30
IUPAC Name[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
SMILES[CH2-]C1(C(C)CC)C(O)C2OC(C(OC(C)=O)C(C)(C)O)CC(C)C2C1(C)CC
InChIInChI=1S/C23H41O5/c1-10-14(4)23(9)19(25)18-17(22(23,8)11-2)13(3)12-16(28-18)20(21(6,7)26)27-15(5)24/h13-14,16-20,25-26H,9-12H2,1-8H3/q-1
InChIKeyCODOXQKEHHETQN-UHFFFAOYSA-N
XLogP3.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.58
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [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 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-[(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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [CH2-]C1(C(C)CC)C(O)C2OC(C(OC(C)=O)C(C)(C)O)CC(C)C2C1(C)CC.
What is the InChIKey of [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?
The InChIKey is CODOXQKEHHETQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41O5/c1-10-14(4)23(9)19(25)18-17(22(23,8)11-2)13(3)12-16(28-18)20(21(6,7)26)27-15(5)24/h13-14,16-20,25-26H,9-12H2,1-8H3/q-1.
What are the key properties of [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?
[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 has a molecular weight of 397.58 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123832100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).