1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate

C17H25NO4 — CID 91169863

IUPAC1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OC(C)C1OC(=O)C2(C#N)CC(C)CC12
InChIInChI=1S/C17H25NO4/c1-10(2)5-6-14(19)21-12(4)15-13-7-11(3)8-17(13,9-18)16(20)22-15/h10-13,15H,5-8H2,1-4H3
InChIKeyOHSCHALYPGEEIB-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.84
Rot. Bonds5

About 1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate

1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate (PubChem CID 91169863) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate.

Molecular Properties

Compound Name1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate
PubChem CID91169863
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OC(C)C1OC(=O)C2(C#N)CC(C)CC12
InChIInChI=1S/C17H25NO4/c1-10(2)5-6-14(19)21-12(4)15-13-7-11(3)8-17(13,9-18)16(20)22-15/h10-13,15H,5-8H2,1-4H3
InChIKeyOHSCHALYPGEEIB-UHFFFAOYSA-N
XLogP2.84
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate with MolForge

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Related Compounds

1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 2-fluoroprop-2-enoate
CID 156048272
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
(3-Cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
CID 59815552
1-(3-Oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate
CID 59872458
1-(5-methyl-3-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-yl)ethyl 2,2-dimethylpropanoate
CID 68010115
1-(1-Methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylpropanoate
CID 68066906
(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)methyl 2,2-dimethylbutanoate
CID 68070171
1-(3-Oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2-tert-butyl-2,4-dimethylpentanoate
CID 68177905
(1S)-1,5-dimethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carbonitrile
CID 68234490
(3a,5-dimethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)methyl 2,2-dimethylbutanoate
CID 68272723

Frequently Asked Questions

What is the IUPAC name of 1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate?
The IUPAC name of 1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate (CID 91169863) is 1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate.
What is the SMILES notation for 1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate?
The canonical SMILES for 1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate is CC(C)CCC(=O)OC(C)C1OC(=O)C2(C#N)CC(C)CC12.
What is the InChIKey of 1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate?
The InChIKey is OHSCHALYPGEEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-10(2)5-6-14(19)21-12(4)15-13-7-11(3)8-17(13,9-18)16(20)22-15/h10-13,15H,5-8H2,1-4H3.
What are the key properties of 1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate?
1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate has a molecular weight of 307.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a-cyano-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)ethyl 4-methylpentanoate is sourced from PubChem (CID 91169863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).