[(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate

C21H30O5 — CID 11089761

IUPAC[(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H30O5/c1-5-6-7-8-9-10-12-21(25-16(2)22)13-11-19(23)18(21)14-17-15-24-20(3,4)26-17/h9-11,13-14,17H,5-8,12,15H2,1-4H3/b10-9-,18-14-/t17-,21-/m0/s1
InChIKeyZPDXSZSAMUJPSB-SFECJZLLSA-N
MW362.47 g/mol
LogP4.03
Rot. Bonds8

About [(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate

[(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 11089761) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID11089761
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H30O5/c1-5-6-7-8-9-10-12-21(25-16(2)22)13-11-19(23)18(21)14-17-15-24-20(3,4)26-17/h9-11,13-14,17H,5-8,12,15H2,1-4H3/b10-9-,18-14-/t17-,21-/m0/s1
InChIKeyZPDXSZSAMUJPSB-SFECJZLLSA-N
XLogP4.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate with MolForge

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Related Compounds

Clavulolactone I
CID 5283229
[(1R,2E,4S,6Z,9E,11R)-11-methoxy-7-(methoxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
CID 137647943
clavulolactone II
CID 5283230
clavulolactone III
CID 5283231
Clavirin I
CID 5283240
Clavirin II
CID 5283241
[(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate
CID 163193116
[(1R,2E,4S,6Z,9E,11R)-11-acetyloxy-7-(acetyloxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
CID 137635924
2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde
CID 24859317
(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967706
[(1R,4S,6Z,9E,11R)-11-acetyloxy-7-(acetyloxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
CID 172031373

Frequently Asked Questions

What is the IUPAC name of [(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate (CID 11089761) is [(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate is CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/[C@H]1COC(C)(C)O1.
What is the InChIKey of [(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is ZPDXSZSAMUJPSB-SFECJZLLSA-N. The full InChI is InChI=1S/C21H30O5/c1-5-6-7-8-9-10-12-21(25-16(2)22)13-11-19(23)18(21)14-17-15-24-20(3,4)26-17/h9-11,13-14,17H,5-8,12,15H2,1-4H3/b10-9-,18-14-/t17-,21-/m0/s1.
What are the key properties of [(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate?
[(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 362.47 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 11089761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).