[5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate

C28H46O6 — CID 123206231

IUPAC[5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate
SMILESCCC(CC)(OC(=O)CCC1CC2CC(=O)OC2C1OC(=O)C(C)(CC)C(C)C)C1CCCC1
InChIInChI=1S/C28H46O6/c1-7-27(6,18(4)5)26(31)33-24-19(16-20-17-23(30)32-25(20)24)14-15-22(29)34-28(8-2,9-3)21-12-10-11-13-21/h18-21,24-25H,7-17H2,1-6H3
InChIKeyBQUWHIPDIRHQES-UHFFFAOYSA-N
MW478.67 g/mol
LogP5.99
Rot. Bonds11

About [5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate

[5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate (PubChem CID 123206231) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is [5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate.

Molecular Properties

Compound Name[5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate
PubChem CID123206231
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name[5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate
SMILESCCC(CC)(OC(=O)CCC1CC2CC(=O)OC2C1OC(=O)C(C)(CC)C(C)C)C1CCCC1
InChIInChI=1S/C28H46O6/c1-7-27(6,18(4)5)26(31)33-24-19(16-20-17-23(30)32-25(20)24)14-15-22(29)34-28(8-2,9-3)21-12-10-11-13-21/h18-21,24-25H,7-17H2,1-6H3
InChIKeyBQUWHIPDIRHQES-UHFFFAOYSA-N
XLogP5.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 129085466
[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10354358
[(3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10890066
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-2-[(propan-2-ylamino)methyl]butanoate
CID 123747620
[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 163442317
cyclohexyl 2-methyl-2-propan-2-ylhexanoate
CID 144660072
3-cyclohexylpentan-3-yl 4-amino-2-ethyl-2,4-dimethylpentanoate
CID 123963982
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 154992487
1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid
CID 88965768
bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1,1-dicyclohexylpropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)
CID 162179517
3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate
CID 59440731

Frequently Asked Questions

What is the IUPAC name of [5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate?
The IUPAC name of [5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate (CID 123206231) is [5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate.
What is the SMILES notation for [5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate?
The canonical SMILES for [5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate is CCC(CC)(OC(=O)CCC1CC2CC(=O)OC2C1OC(=O)C(C)(CC)C(C)C)C1CCCC1.
What is the InChIKey of [5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate?
The InChIKey is BQUWHIPDIRHQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O6/c1-7-27(6,18(4)5)26(31)33-24-19(16-20-17-23(30)32-25(20)24)14-15-22(29)34-28(8-2,9-3)21-12-10-11-13-21/h18-21,24-25H,7-17H2,1-6H3.
What are the key properties of [5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate?
[5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate has a molecular weight of 478.67 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(3-cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate is sourced from PubChem (CID 123206231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).