8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate

C20H31IO5 — CID 56978828

IUPAC8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate
SMILESCC(=O)OCCCCCCC=C[C@H]1[C@H]2C[C@H](CI)O[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C20H31IO5/c1-14(22)24-10-8-6-4-3-5-7-9-17-18-11-16(13-21)26-20(18)12-19(17)25-15(2)23/h7,9,16-20H,3-6,8,10-13H2,1-2H3/t16-,17+,18-,19+,20-/m1/s1
InChIKeyMLTOJLLVIXYFJA-UJMXGEILSA-N
MW478.37 g/mol
LogP4.22
Rot. Bonds10

About 8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate

8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate (PubChem CID 56978828) has the molecular formula C20H31IO5 and a molecular weight of 478.37 g/mol. Its IUPAC name is 8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate.

Molecular Properties

Compound Name8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate
PubChem CID56978828
Molecular FormulaC20H31IO5
Molecular Weight478.37 g/mol
Exact Mass478.12
IUPAC Name8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate
SMILESCC(=O)OCCCCCCC=C[C@H]1[C@H]2C[C@H](CI)O[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C20H31IO5/c1-14(22)24-10-8-6-4-3-5-7-9-17-18-11-16(13-21)26-20(18)12-19(17)25-15(2)23/h7,9,16-20H,3-6,8,10-13H2,1-2H3/t16-,17+,18-,19+,20-/m1/s1
InChIKeyMLTOJLLVIXYFJA-UJMXGEILSA-N
XLogP4.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate with MolForge

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Related Compounds

20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
[(E)-14-iodotetradec-11-enyl] acetate
CID 163205043
[(E)-8-iodooct-7-enyl] acetate
CID 14157625
methyl 5-[(2R,3aR,4R,5R,6aS)-5-acetyloxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 57171276
6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate
CID 71174193
16-acetyloxyhexadeca-4,12-dienyl acetate
CID 54570942
[(4E,12E)-16-acetyloxyhexadeca-4,12-dienyl] acetate
CID 23331437
methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 22810204
tridec-11-enyl acetate
CID 537063
[(E)-tetradec-12-enyl] acetate
CID 5365773
dec-8-enyl acetate
CID 73186998

Frequently Asked Questions

What is the IUPAC name of 8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate?
The IUPAC name of 8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate (CID 56978828) is 8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate.
What is the SMILES notation for 8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate?
The canonical SMILES for 8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate is CC(=O)OCCCCCCC=C[C@H]1[C@H]2C[C@H](CI)O[C@@H]2C[C@@H]1OC(C)=O.
What is the InChIKey of 8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate?
The InChIKey is MLTOJLLVIXYFJA-UJMXGEILSA-N. The full InChI is InChI=1S/C20H31IO5/c1-14(22)24-10-8-6-4-3-5-7-9-17-18-11-16(13-21)26-20(18)12-19(17)25-15(2)23/h7,9,16-20H,3-6,8,10-13H2,1-2H3/t16-,17+,18-,19+,20-/m1/s1.
What are the key properties of 8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate?
8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate has a molecular weight of 478.37 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate is sourced from PubChem (CID 56978828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).