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

C24H44O5 — CID 10764179

IUPACmethyl 2-[(3R,6R)-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+/m0/s1
InChIKeyZKFUKHCEACWDKL-LADGPHEKSA-N
MW412.61 g/mol
LogP6.65
Rot. Bonds18

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

methyl 2-[(3R,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate (PubChem CID 10764179) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is methyl 2-[(3R,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate
PubChem CID10764179
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Namemethyl 2-[(3R,6R)-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+/m0/s1
InChIKeyZKFUKHCEACWDKL-LADGPHEKSA-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'}

Analyze methyl 2-[(3R,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3R,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10884145
methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10426417
methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate
CID 22404587
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methane;methyl 2-(2-nonyl-1,3-dioxolan-2-yl)acetate
CID 167660733
methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
CID 118183083
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate (CID 10764179) is methyl 2-[(3R,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,6R)-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-[(3R,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is ZKFUKHCEACWDKL-LADGPHEKSA-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+/m0/s1.
What are the key properties of methyl 2-[(3R,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
methyl 2-[(3R,6R)-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-[(3R,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 10764179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).