methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate

C22H34O4 — CID 101054794

IUPACmethyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate
SMILESCCCCCCCCOc1cccc([C@@H]2CCC[C@H](CC(=O)OC)O2)c1
InChIInChI=1S/C22H34O4/c1-3-4-5-6-7-8-15-25-19-12-9-11-18(16-19)21-14-10-13-20(26-21)17-22(23)24-2/h9,11-12,16,20-21H,3-8,10,13-15,17H2,1-2H3/t20-,21+/m1/s1
InChIKeyZTWYDLJCXPVUTQ-RTWAWAEBSA-N
MW362.51 g/mol
LogP5.60
Rot. Bonds11

About methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate

methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate (PubChem CID 101054794) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate
PubChem CID101054794
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namemethyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate
SMILESCCCCCCCCOc1cccc([C@@H]2CCC[C@H](CC(=O)OC)O2)c1
InChIInChI=1S/C22H34O4/c1-3-4-5-6-7-8-15-25-19-12-9-11-18(16-19)21-14-10-13-20(26-21)17-22(23)24-2/h9,11-12,16,20-21H,3-8,10,13-15,17H2,1-2H3/t20-,21+/m1/s1
InChIKeyZTWYDLJCXPVUTQ-RTWAWAEBSA-N
XLogP5.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate (CID 101054794) is methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate is CCCCCCCCOc1cccc([C@@H]2CCC[C@H](CC(=O)OC)O2)c1.
What is the InChIKey of methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate?
The InChIKey is ZTWYDLJCXPVUTQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-4-5-6-7-8-15-25-19-12-9-11-18(16-19)21-14-10-13-20(26-21)17-22(23)24-2/h9,11-12,16,20-21H,3-8,10,13-15,17H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate?
methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate has a molecular weight of 362.51 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate is sourced from PubChem (CID 101054794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).