(2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

C21H34O4 — CID 102218421

IUPAC(2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCCCC/C=C\C[C@@H](O)[C@H](/C=C/[C@H]1C/C=C\CCCC(=O)O1)OC
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-11-14-19(22)20(24-2)17-16-18-13-10-8-9-12-15-21(23)25-18/h7-8,10-11,16-20,22H,3-6,9,12-15H2,1-2H3/b10-8-,11-7-,17-16+/t18-,19-,20+/m1/s1
InChIKeyNGVOPKDYDKTASH-QOXXEYCLSA-N
MW350.50 g/mol
LogP4.49
Rot. Bonds10

About (2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

(2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 102218421) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID102218421
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCCCC/C=C\C[C@@H](O)[C@H](/C=C/[C@H]1C/C=C\CCCC(=O)O1)OC
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-11-14-19(22)20(24-2)17-16-18-13-10-8-9-12-15-21(23)25-18/h7-8,10-11,16-20,22H,3-6,9,12-15H2,1-2H3/b10-8-,11-7-,17-16+/t18-,19-,20+/m1/s1
InChIKeyNGVOPKDYDKTASH-QOXXEYCLSA-N
XLogP4.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one with MolForge

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Related Compounds

(2S,4Z)-2-[(1E,4S,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
CID 11581109
11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one
CID 53394193
[(1R,2E,4S,10Z,13R,14R,16R)-14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
CID 14806456
(1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione
CID 129403586
[(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate
CID 118012572
(10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione
CID 177457113
(2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
CID 177482126
2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one
CID 10470104
[(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 156980041
[(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 156982629
[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate
CID 156982427
[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-11-enoate
CID 156982220

Frequently Asked Questions

What is the IUPAC name of (2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (CID 102218421) is (2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is CCCCC/C=C\C[C@@H](O)[C@H](/C=C/[C@H]1C/C=C\CCCC(=O)O1)OC.
What is the InChIKey of (2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is NGVOPKDYDKTASH-QOXXEYCLSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-5-6-7-11-14-19(22)20(24-2)17-16-18-13-10-8-9-12-15-21(23)25-18/h7-8,10-11,16-20,22H,3-6,9,12-15H2,1-2H3/b10-8-,11-7-,17-16+/t18-,19-,20+/m1/s1.
What are the key properties of (2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
(2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 350.50 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 102218421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).