[(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate

C22H32O7 — CID 139585552

IUPAC[(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate
SMILESCCCCCCC(/C=C/CC1=C(OC(C)=O)[C@@H](OC(C)=O)CCC1=O)OC(C)=O
InChIInChI=1S/C22H32O7/c1-5-6-7-8-10-18(27-15(2)23)11-9-12-19-20(26)13-14-21(28-16(3)24)22(19)29-17(4)25/h9,11,18,21H,5-8,10,12-14H2,1-4H3/b11-9+/t18?,21-/m0/s1
InChIKeyCMNJPOQNZUMCPC-LLXGPOICSA-N
MW408.49 g/mol
LogP3.95
Rot. Bonds11

About [(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate

[(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate (PubChem CID 139585552) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate
PubChem CID139585552
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name[(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate
SMILESCCCCCCC(/C=C/CC1=C(OC(C)=O)[C@@H](OC(C)=O)CCC1=O)OC(C)=O
InChIInChI=1S/C22H32O7/c1-5-6-7-8-10-18(27-15(2)23)11-9-12-19-20(26)13-14-21(28-16(3)24)22(19)29-17(4)25/h9,11,18,21H,5-8,10,12-14H2,1-4H3/b11-9+/t18?,21-/m0/s1
InChIKeyCMNJPOQNZUMCPC-LLXGPOICSA-N
XLogP3.95
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methoxy-2-(2-oxohexyl)-2H-furan-5-one
CID 163099412
ethyl 6-heptyl-2-methyl-4H-pyran-3-carboxylate
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(9Z,12Z)-9,12-Octadecadienoic acid (R)-2,3-bis[[(E)-2-methyl-2-butenoyl]oxy]propyl ester
CID 102489027
2-(2-Methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate
CID 135019253
methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate
CID 138978692
[(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate
CID 10837189
1,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propan-2-yl (Z)-octadec-9-enoate
CID 101902572
[(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate
CID 102489025
2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl (Z)-octadec-9-enoate
CID 177501051
Dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 19980703
(4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate
CID 25009283
1-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate
CID 57253556

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate (CID 139585552) is [(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate is CCCCCCC(/C=C/CC1=C(OC(C)=O)[C@@H](OC(C)=O)CCC1=O)OC(C)=O.
What is the InChIKey of [(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate?
The InChIKey is CMNJPOQNZUMCPC-LLXGPOICSA-N. The full InChI is InChI=1S/C22H32O7/c1-5-6-7-8-10-18(27-15(2)23)11-9-12-19-20(26)13-14-21(28-16(3)24)22(19)29-17(4)25/h9,11,18,21H,5-8,10,12-14H2,1-4H3/b11-9+/t18?,21-/m0/s1.
What are the key properties of [(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate?
[(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate has a molecular weight of 408.49 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 139585552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).