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

C23H42O5 — CID 44585491

IUPACmethyl 2-[(3S,6S)-6-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate
SMILESCCCCCCCCCCCCCCC[C@@]1(OC)C=C[C@H](CC(=O)OC)OO1
InChIInChI=1S/C23H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26-3)19-17-21(27-28-23)20-22(24)25-2/h17,19,21H,4-16,18,20H2,1-3H3/t21-,23+/m1/s1
InChIKeyQGHQAQFTOWPVIA-GGAORHGYSA-N
MW398.58 g/mol
LogP6.26
Rot. Bonds17

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

methyl 2-[(3S,6S)-6-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate (PubChem CID 44585491) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is methyl 2-[(3S,6S)-6-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,6S)-6-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate
PubChem CID44585491
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Namemethyl 2-[(3S,6S)-6-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate
SMILESCCCCCCCCCCCCCCC[C@@]1(OC)C=C[C@H](CC(=O)OC)OO1
InChIInChI=1S/C23H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26-3)19-17-21(27-28-23)20-22(24)25-2/h17,19,21H,4-16,18,20H2,1-3H3/t21-,23+/m1/s1
InChIKeyQGHQAQFTOWPVIA-GGAORHGYSA-N
XLogP6.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 56.26
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-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,6S)-6-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate (CID 44585491) is methyl 2-[(3S,6S)-6-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,6S)-6-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,6S)-6-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate is CCCCCCCCCCCCCCC[C@@]1(OC)C=C[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,6S)-6-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is QGHQAQFTOWPVIA-GGAORHGYSA-N. The full InChI is InChI=1S/C23H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26-3)19-17-21(27-28-23)20-22(24)25-2/h17,19,21H,4-16,18,20H2,1-3H3/t21-,23+/m1/s1.
What are the key properties of methyl 2-[(3S,6S)-6-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate?
methyl 2-[(3S,6S)-6-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate has a molecular weight of 398.58 g/mol, XLogP of 6.26, 17 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-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 44585491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).