1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone

C17H28O2 — CID 15253226

IUPAC1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone
SMILESC=C1C[C@@H](C(C)=O)[C@H]2CO[C@@H](CCCCCCC)[C@@H]12
InChIInChI=1S/C17H28O2/c1-4-5-6-7-8-9-16-17-12(2)10-14(13(3)18)15(17)11-19-16/h14-17H,2,4-11H2,1,3H3/t14-,15+,16-,17-/m0/s1
InChIKeyGLCQHOPMUNDZTB-YVSFHVDLSA-N
MW264.41 g/mol
LogP4.14
Rot. Bonds7

About 1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone

1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone (PubChem CID 15253226) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone
PubChem CID15253226
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone
SMILESC=C1C[C@@H](C(C)=O)[C@H]2CO[C@@H](CCCCCCC)[C@@H]12
InChIInChI=1S/C17H28O2/c1-4-5-6-7-8-9-16-17-12(2)10-14(13(3)18)15(17)11-19-16/h14-17H,2,4-11H2,1,3H3/t14-,15+,16-,17-/m0/s1
InChIKeyGLCQHOPMUNDZTB-YVSFHVDLSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone with MolForge

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Related Compounds

(3aR,6aR)-4,4,6,6-tetraallyl-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 480091
(1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one
CID 15812712
3-Methyl-4-(2-methyl-5-methylideneoxolan-3-yl)cyclopentan-1-one
CID 138636103
1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one
CID 146181032
(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10632258
(3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10726106
(1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one
CID 10728519
(1R,4S,7R,8R,11S,12R)-6,6,12-trimethyl-2-methylidene-9-oxo-5-oxatricyclo[9.3.0.04,8]tetradecane-7-carbaldehyde
CID 11000774
ethyl (3R,3aR,6S,6aR)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 11011862
ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 15253225
(5E)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one
CID 101111054
(1R,4S,7R,8R,11S,12R)-7-ethenyl-6,6,12-trimethyl-2-methylidene-5-oxatricyclo[9.3.0.04,8]tetradecan-9-one
CID 101710241

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone?
The IUPAC name of 1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone (CID 15253226) is 1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone?
The canonical SMILES for 1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone is C=C1C[C@@H](C(C)=O)[C@H]2CO[C@@H](CCCCCCC)[C@@H]12.
What is the InChIKey of 1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone?
The InChIKey is GLCQHOPMUNDZTB-YVSFHVDLSA-N. The full InChI is InChI=1S/C17H28O2/c1-4-5-6-7-8-9-16-17-12(2)10-14(13(3)18)15(17)11-19-16/h14-17H,2,4-11H2,1,3H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of 1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone?
1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone has a molecular weight of 264.41 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone is sourced from PubChem (CID 15253226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).