[(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate

C24H34O6 — CID 10454722

IUPAC[(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate
SMILESCC/C=C\C/C=C\C[C@@H](/C=C/[C@H](OC(C)=O)[C@H]1C[C@@H]1[C@H]1CCCC(=O)O1)OC(C)=O
InChIInChI=1S/C24H34O6/c1-4-5-6-7-8-9-11-19(28-17(2)25)14-15-23(29-18(3)26)21-16-20(21)22-12-10-13-24(27)30-22/h5-6,8-9,14-15,19-23H,4,7,10-13,16H2,1-3H3/b6-5-,9-8-,15-14+/t19-,20-,21-,22+,23-/m0/s1
InChIKeyMDZRYBWQVKKCPO-AUWDYOAHSA-N
MW418.53 g/mol
LogP4.44
Rot. Bonds11

About [(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate

[(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate (PubChem CID 10454722) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate.

Molecular Properties

Compound Name[(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate
PubChem CID10454722
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate
SMILESCC/C=C\C/C=C\C[C@@H](/C=C/[C@H](OC(C)=O)[C@H]1C[C@@H]1[C@H]1CCCC(=O)O1)OC(C)=O
InChIInChI=1S/C24H34O6/c1-4-5-6-7-8-9-11-19(28-17(2)25)14-15-23(29-18(3)26)21-16-20(21)22-12-10-13-24(27)30-22/h5-6,8-9,14-15,19-23H,4,7,10-13,16H2,1-3H3/b6-5-,9-8-,15-14+/t19-,20-,21-,22+,23-/m0/s1
InChIKeyMDZRYBWQVKKCPO-AUWDYOAHSA-N
XLogP4.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate with MolForge

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Related Compounds

(2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid
CID 90672271
methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-4,5-diformyloxyoxan-2-yl]acetate
CID 90672469
methyl 2-[(2S,4S,5R,6S)-4,5-diacetyloxy-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxan-2-yl]acetate
CID 90672470
(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one
CID 11809854
(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6E)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one
CID 101680652
(6R)-6-[(1S,2S)-2-[(1R,2E,4S,6E)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one
CID 101680653
(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6E,9E)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]oxan-2-one
CID 101680654
(6R)-6-[(1S,2S)-2-[(1R,2E,4S,6E,9E)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]oxan-2-one
CID 101680655
(6R)-6-[(1S,2S)-2-[(1S,2E,4R,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one
CID 162996300
[(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate
CID 11384628
Cyclohexanecarboxylic acid, 4-methoxy-, oct-3-en-2-yl ester
CID 91697646
Cyclohexanecarboxylic acid, 4-methoxy-, undec-2-en-1-yl ester
CID 91697656

Frequently Asked Questions

What is the IUPAC name of [(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate?
The IUPAC name of [(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate (CID 10454722) is [(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate.
What is the SMILES notation for [(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate?
The canonical SMILES for [(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate is CC/C=C\C/C=C\C[C@@H](/C=C/[C@H](OC(C)=O)[C@H]1C[C@@H]1[C@H]1CCCC(=O)O1)OC(C)=O.
What is the InChIKey of [(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate?
The InChIKey is MDZRYBWQVKKCPO-AUWDYOAHSA-N. The full InChI is InChI=1S/C24H34O6/c1-4-5-6-7-8-9-11-19(28-17(2)25)14-15-23(29-18(3)26)21-16-20(21)22-12-10-13-24(27)30-22/h5-6,8-9,14-15,19-23H,4,7,10-13,16H2,1-3H3/b6-5-,9-8-,15-14+/t19-,20-,21-,22+,23-/m0/s1.
What are the key properties of [(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate?
[(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate has a molecular weight of 418.53 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate is sourced from PubChem (CID 10454722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).