[(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate

C22H34O4 — CID 102522532

IUPAC[(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate
SMILESCC(=O)OC/C(=C\CC/C(C)=C/C=O)CC/C=C(\C)[C@H](O)CC=C(C)C
InChIInChI=1S/C22H34O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-26-20(5)24)10-6-8-18(3)14-15-23/h9-10,12,14-15,22,25H,6-8,11,13,16H2,1-5H3/b18-14+,19-9+,21-10-/t22-/m1/s1
InChIKeyZOXDAANNUDSSLU-ORMYALOKSA-N
MW362.51 g/mol
LogP4.84
Rot. Bonds12

About [(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate

[(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate (PubChem CID 102522532) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate.

Molecular Properties

Compound Name[(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate
PubChem CID102522532
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate
SMILESCC(=O)OC/C(=C\CC/C(C)=C/C=O)CC/C=C(\C)[C@H](O)CC=C(C)C
InChIInChI=1S/C22H34O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-26-20(5)24)10-6-8-18(3)14-15-23/h9-10,12,14-15,22,25H,6-8,11,13,16H2,1-5H3/b18-14+,19-9+,21-10-/t22-/m1/s1
InChIKeyZOXDAANNUDSSLU-ORMYALOKSA-N
XLogP4.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cavipetin D
CID 14527064
5-Hydroxy-4-[6-hydroxy-5-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienyl)-3,6-dihydro-2H-pyran-2-yl]-5H-furan-2-one
CID 10024065
Boletinin I
CID 11154271
Boletinin F
CID 11429615
Hippolide E
CID 53355992
5-Hydroxy-4-[5-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienyl)-3,6-dihydro-2H-pyran-2-yl]-5H-furan-2-one
CID 10548221
(2R)-3-[(2R,6R)-6-hydroxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2-methoxy-2H-furan-5-one
CID 164610755
(2S)-3-[(2R,6R)-6-hydroxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2-methoxy-2H-furan-5-one
CID 164626182
Hippolide C
CID 53355990
Hippolide F
CID 53355993
Hippolide H
CID 53355995
(3Z,6R,10E,13R)-11-(hydroxymethyl)-6,13-dimethyl-1,7-dioxacyclotrideca-3,10-diene-2,8-dione
CID 101670024

Frequently Asked Questions

What is the IUPAC name of [(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate?
The IUPAC name of [(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate (CID 102522532) is [(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate.
What is the SMILES notation for [(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate?
The canonical SMILES for [(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate is CC(=O)OC/C(=C\CC/C(C)=C/C=O)CC/C=C(\C)[C@H](O)CC=C(C)C.
What is the InChIKey of [(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate?
The InChIKey is ZOXDAANNUDSSLU-ORMYALOKSA-N. The full InChI is InChI=1S/C22H34O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-26-20(5)24)10-6-8-18(3)14-15-23/h9-10,12,14-15,22,25H,6-8,11,13,16H2,1-5H3/b18-14+,19-9+,21-10-/t22-/m1/s1.
What are the key properties of [(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate?
[(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate is sourced from PubChem (CID 102522532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).