ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate

C36H40O6 — CID 142291511

IUPACethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate
SMILESCC.CC1CC(Oc2ccc(OC(=O)c3ccccc3)cc2)OC(COCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C34H34O6.C2H6/c1-25-21-32(38-29-17-19-30(20-18-29)39-34(35)28-15-9-4-10-16-28)40-31(24-36-22-26-11-5-2-6-12-26)33(25)37-23-27-13-7-3-8-14-27;1-2/h2-20,25,31-33H,21-24H2,1H3;1-2H3
InChIKeyRBJDWKQJPMKBCB-UHFFFAOYSA-N
MW568.71 g/mol
LogP7.86
Rot. Bonds11

About ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate

ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate (PubChem CID 142291511) has the molecular formula C36H40O6 and a molecular weight of 568.71 g/mol. Its IUPAC name is ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate.

Molecular Properties

Compound Nameethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate
PubChem CID142291511
Molecular FormulaC36H40O6
Molecular Weight568.71 g/mol
Exact Mass568.28
IUPAC Nameethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate
SMILESCC.CC1CC(Oc2ccc(OC(=O)c3ccccc3)cc2)OC(COCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C34H34O6.C2H6/c1-25-21-32(38-29-17-19-30(20-18-29)39-34(35)28-15-9-4-10-16-28)40-31(24-36-22-26-11-5-2-6-12-26)33(25)37-23-27-13-7-3-8-14-27;1-2/h2-20,25,31-33H,21-24H2,1H3;1-2H3
InChIKeyRBJDWKQJPMKBCB-UHFFFAOYSA-N
XLogP7.86
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 142291509
(4R,6S)-6-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 126612116
[2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 134277184
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5S,6R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methoxyphenoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 170858234
[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 89022068
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437
2-[(2R,3S,4R,5S,6R)-3,4-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 158265028

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The IUPAC name of ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate (CID 142291511) is ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate.
What is the SMILES notation for ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The canonical SMILES for ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate is CC.CC1CC(Oc2ccc(OC(=O)c3ccccc3)cc2)OC(COCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The InChIKey is RBJDWKQJPMKBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O6.C2H6/c1-25-21-32(38-29-17-19-30(20-18-29)39-34(35)28-15-9-4-10-16-28)40-31(24-36-22-26-11-5-2-6-12-26)33(25)37-23-27-13-7-3-8-14-27;1-2/h2-20,25,31-33H,21-24H2,1H3;1-2H3.
What are the key properties of ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate?
ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate has a molecular weight of 568.71 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate is sourced from PubChem (CID 142291511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).