(2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one

C22H32O4 — CID 10666246

IUPAC(2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one
SMILESCC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H](O)[C@@H]1C[C@H]1[C@H]1C/C=C\CCC(=O)O1
InChIInChI=1S/C22H32O4/c1-2-3-4-5-6-8-11-17(23)14-15-20(24)18-16-19(18)21-12-9-7-10-13-22(25)26-21/h3-4,6-9,14-15,17-21,23-24H,2,5,10-13,16H2,1H3/b4-3-,8-6-,9-7-,15-14+/t17-,18+,19+,20+,21+/m0/s1
InChIKeyFGQRGNDJJATRPA-IDJUKYHNSA-N
MW360.49 g/mol
LogP3.86
Rot. Bonds9

About (2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one

(2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one (PubChem CID 10666246) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one.

Molecular Properties

Compound Name(2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one
PubChem CID10666246
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one
SMILESCC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H](O)[C@@H]1C[C@H]1[C@H]1C/C=C\CCC(=O)O1
InChIInChI=1S/C22H32O4/c1-2-3-4-5-6-8-11-17(23)14-15-20(24)18-16-19(18)21-12-9-7-10-13-22(25)26-21/h3-4,6-9,14-15,17-21,23-24H,2,5,10-13,16H2,1H3/b4-3-,8-6-,9-7-,15-14+/t17-,18+,19+,20+,21+/m0/s1
InChIKeyFGQRGNDJJATRPA-IDJUKYHNSA-N
XLogP3.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one?
The IUPAC name of (2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one (CID 10666246) is (2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one.
What is the SMILES notation for (2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one?
The canonical SMILES for (2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one is CC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H](O)[C@@H]1C[C@H]1[C@H]1C/C=C\CCC(=O)O1.
What is the InChIKey of (2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one?
The InChIKey is FGQRGNDJJATRPA-IDJUKYHNSA-N. The full InChI is InChI=1S/C22H32O4/c1-2-3-4-5-6-8-11-17(23)14-15-20(24)18-16-19(18)21-12-9-7-10-13-22(25)26-21/h3-4,6-9,14-15,17-21,23-24H,2,5,10-13,16H2,1H3/b4-3-,8-6-,9-7-,15-14+/t17-,18+,19+,20+,21+/m0/s1.
What are the key properties of (2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one?
(2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one has a molecular weight of 360.49 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4Z)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one is sourced from PubChem (CID 10666246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).