[5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate

C22H35NO4 — CID 123283060

IUPAC[5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC1C(CCC#N)CC2CC(=O)OC21)C(C)C
InChIInChI=1S/C22H35NO4/c1-7-21(4,5)13-22(6,14(2)3)20(25)27-18-15(9-8-10-23)11-16-12-17(24)26-19(16)18/h14-16,18-19H,7-9,11-13H2,1-6H3
InChIKeyUGEKMVCRMHYJGB-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.64
Rot. Bonds8

About [5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate

[5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate (PubChem CID 123283060) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is [5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Name[5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
PubChem CID123283060
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name[5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC1C(CCC#N)CC2CC(=O)OC21)C(C)C
InChIInChI=1S/C22H35NO4/c1-7-21(4,5)13-22(6,14(2)3)20(25)27-18-15(9-8-10-23)11-16-12-17(24)26-19(16)18/h14-16,18-19H,7-9,11-13H2,1-6H3
InChIKeyUGEKMVCRMHYJGB-UHFFFAOYSA-N
XLogP4.64
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate with MolForge

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Related Compounds

[4-Methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate
CID 91264292
[3-Methyl-2-oxo-5-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 123427697
methyl (S)-2-((3aS,5R,6R,6aR)-6-cyano-5,6-dimethylhexahydro-3aH-spiro[pentalene-1,2'-[1,3]dioxolan]-3a-yl)propanoate
CID 164889794
methyl 2-((3aR,5R,6R,6aR)-6-cyano-5,6-dimethylhexahydro-3aH-spiro[pentalene-1,2'-[1,3]dioxolan]-3a-yl)acetate
CID 164889823
methyl (R)-2-((3aS,5R,6R,6aR)-6-cyano-5,6-dimethylhexahydro-3aH-spiro[pentalene-1,2'-[1,3]dioxolan]-3a-yl)propanoate
CID 164889839
(5,6a-dimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
CID 59302284
(3-Cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
CID 59815552
(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)methyl 2,2-dimethylbutanoate
CID 68070171
(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)methyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 68378303
(6-Cyano-7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-ethyl-2,3-dimethylbutanoate
CID 68384500
(5-Cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
CID 70810332
[2-[(4-Cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 70837076

Frequently Asked Questions

What is the IUPAC name of [5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The IUPAC name of [5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate (CID 123283060) is [5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate.
What is the SMILES notation for [5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The canonical SMILES for [5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate is CCC(C)(C)CC(C)(C(=O)OC1C(CCC#N)CC2CC(=O)OC21)C(C)C.
What is the InChIKey of [5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The InChIKey is UGEKMVCRMHYJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4/c1-7-21(4,5)13-22(6,14(2)3)20(25)27-18-15(9-8-10-23)11-16-12-17(24)26-19(16)18/h14-16,18-19H,7-9,11-13H2,1-6H3.
What are the key properties of [5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
[5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate has a molecular weight of 377.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 123283060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).