methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate

C22H36O5 — CID 44585493

IUPACmethyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate
SMILESC/C=C/C=C/CCCCCCCCC[C@]1(OC)C=C[C@H](CC(=O)OC)OO1
InChIInChI=1S/C22H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-22(25-3)18-16-20(26-27-22)19-21(23)24-2/h4-7,16,18,20H,8-15,17,19H2,1-3H3/b5-4+,7-6+/t20-,22-/m1/s1
InChIKeyHVYBFBDAGMLZEH-IUHHALCCSA-N
MW380.53 g/mol
LogP5.42
Rot. Bonds14

About methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate

methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate (PubChem CID 44585493) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate
PubChem CID44585493
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namemethyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate
SMILESC/C=C/C=C/CCCCCCCCC[C@]1(OC)C=C[C@H](CC(=O)OC)OO1
InChIInChI=1S/C22H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-22(25-3)18-16-20(26-27-22)19-21(23)24-2/h4-7,16,18,20H,8-15,17,19H2,1-3H3/b5-4+,7-6+/t20-,22-/m1/s1
InChIKeyHVYBFBDAGMLZEH-IUHHALCCSA-N
XLogP5.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10426417
methyl 2-[(3R,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10884145
methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate
CID 162957965
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one
CID 14775740
methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate
CID 101063471
methyl (E)-10-oxodec-8-enoate
CID 5362752
11-chloroundeca-2,4-diene
CID 168861619
trideca-9,11-dienoic acid
CID 56613919
(11E)-trideca-9,11-dien-2-one
CID 161147257
(12Z,14Z)-hexadeca-12,14-dienoic acid
CID 118342328
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate (CID 44585493) is methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate is C/C=C/C=C/CCCCCCCCC[C@]1(OC)C=C[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is HVYBFBDAGMLZEH-IUHHALCCSA-N. The full InChI is InChI=1S/C22H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-22(25-3)18-16-20(26-27-22)19-21(23)24-2/h4-7,16,18,20H,8-15,17,19H2,1-3H3/b5-4+,7-6+/t20-,22-/m1/s1.
What are the key properties of methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate?
methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate has a molecular weight of 380.53 g/mol, XLogP of 5.42, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 44585493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).