methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate

C17H26O3 — CID 102446642

IUPACmethyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate
SMILESC=C1CC(C(=O)OC)=C2CO[C@@H](CCCCCCC)[C@H]12
InChIInChI=1S/C17H26O3/c1-4-5-6-7-8-9-15-16-12(2)10-13(17(18)19-3)14(16)11-20-15/h15-16H,2,4-11H2,1,3H3/t15-,16+/m0/s1
InChIKeyXFOYUEXWDUPMAI-JKSUJKDBSA-N
MW278.39 g/mol
LogP3.79
Rot. Bonds7

About methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate

methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate (PubChem CID 102446642) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate
PubChem CID102446642
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate
SMILESC=C1CC(C(=O)OC)=C2CO[C@@H](CCCCCCC)[C@H]12
InChIInChI=1S/C17H26O3/c1-4-5-6-7-8-9-15-16-12(2)10-13(17(18)19-3)14(16)11-20-15/h15-16H,2,4-11H2,1,3H3/t15-,16+/m0/s1
InChIKeyXFOYUEXWDUPMAI-JKSUJKDBSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate with MolForge

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Related Compounds

methyl (3S,3aS)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate
CID 102446644
methyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate
CID 102445750
dimethyl 3-hexylcyclobutene-1,2-dicarboxylate
CID 11075996
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
methyl (4R,5R,6R)-6-heptyl-5-methyl-3-methylidene-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate
CID 101451603
methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate
CID 175456370
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate
CID 22214630
2-hexyloxetan-3-one
CID 174264263
methyl 13-(3-pentyloxiran-2-yl)-5-trimethylsilyloxytridecanoate
CID 91696955

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate?
The IUPAC name of methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate (CID 102446642) is methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate.
What is the SMILES notation for methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate?
The canonical SMILES for methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate is C=C1CC(C(=O)OC)=C2CO[C@@H](CCCCCCC)[C@H]12.
What is the InChIKey of methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate?
The InChIKey is XFOYUEXWDUPMAI-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-5-6-7-8-9-15-16-12(2)10-13(17(18)19-3)14(16)11-20-15/h15-16H,2,4-11H2,1,3H3/t15-,16+/m0/s1.
What are the key properties of methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate?
methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR)-3-heptyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate is sourced from PubChem (CID 102446642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).