methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate

C24H44O5 — CID 11742429

IUPACmethyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate
SMILESCCCCCCCCCCCCCCCC[C@@]1(OC)C=C[C@H](CC(=O)OC)OO1
InChIInChI=1S/C24H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(27-3)20-18-22(28-29-24)21-23(25)26-2/h18,20,22H,4-17,19,21H2,1-3H3/t22-,24+/m1/s1
InChIKeyZKFUKHCEACWDKL-VWNXMTODSA-N
MW412.61 g/mol
LogP6.65
Rot. Bonds18

About methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate

methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate (PubChem CID 11742429) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate
PubChem CID11742429
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Namemethyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate
SMILESCCCCCCCCCCCCCCCC[C@@]1(OC)C=C[C@H](CC(=O)OC)OO1
InChIInChI=1S/C24H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(27-3)20-18-22(28-29-24)21-23(25)26-2/h18,20,22H,4-17,19,21H2,1-3H3/t22-,24+/m1/s1
InChIKeyZKFUKHCEACWDKL-VWNXMTODSA-N
XLogP6.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.65
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate (CID 11742429) is methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate is CCCCCCCCCCCCCCCC[C@@]1(OC)C=C[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is ZKFUKHCEACWDKL-VWNXMTODSA-N. The full InChI is InChI=1S/C24H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(27-3)20-18-22(28-29-24)21-23(25)26-2/h18,20,22H,4-17,19,21H2,1-3H3/t22-,24+/m1/s1.
What are the key properties of methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate has a molecular weight of 412.61 g/mol, XLogP of 6.65, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 11742429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).