methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate

C27H38O8 — CID 134286070

IUPACmethyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate
SMILESCOCc1cc(C(C)(C)c2cc(C)c(OCC(O)OC)c(COC)c2)cc(C)c1OCC(=O)OC
InChIInChI=1S/C27H38O8/c1-17-9-21(11-19(13-30-5)25(17)34-15-23(28)32-7)27(3,4)22-10-18(2)26(20(12-22)14-31-6)35-16-24(29)33-8/h9-12,23,28H,13-16H2,1-8H3
InChIKeyBZFNZTGMUDFXFX-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.82
Rot. Bonds13

About methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate

methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate (PubChem CID 134286070) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate
PubChem CID134286070
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Namemethyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate
SMILESCOCc1cc(C(C)(C)c2cc(C)c(OCC(O)OC)c(COC)c2)cc(C)c1OCC(=O)OC
InChIInChI=1S/C27H38O8/c1-17-9-21(11-19(13-30-5)25(17)34-15-23(28)32-7)27(3,4)22-10-18(2)26(20(12-22)14-31-6)35-16-24(29)33-8/h9-12,23,28H,13-16H2,1-8H3
InChIKeyBZFNZTGMUDFXFX-UHFFFAOYSA-N
XLogP3.82
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 59083874
4-[2-[4-hydroxy-3,5-bis(1-methoxypropan-2-yloxymethyl)phenyl]propan-2-yl]-2-(methoxymethyl)-6-(1-methoxypropan-2-yloxymethyl)phenol
CID 121336558
methyl 2-[2-[(tert-butylamino)methyl]-6-methylphenoxy]acetate
CID 112610174
methyl 2-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]acetate
CID 60880238
1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 58330220
[4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate
CID 139838820
propan-2-yl N-[4-ethoxy-3-(methoxymethyl)-5-methylphenyl]carbamate
CID 13304051
methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate
CID 87221822
ethyl 2-[2-[2-(2-ethoxy-2-oxoethoxy)-3-[2-(2-ethoxy-2-oxoethoxy)-3-[2-(2-ethoxy-2-oxoethoxy)-3-[2-(2-ethoxy-2-oxoethoxy)-3-[2-(2-ethoxy-2-oxoethoxy)-3-ethyl-5-(2,3,3-trimethylbutan-2-yl)phenyl]-5-(2,3,3-trimethylbutan-2-yl)phenyl]-5-(2,3,3-trimethylbutan-2-yl)phenyl]-5-(2,3,3-trimethylbutan-2-yl)phenyl]-5-(2,3,3-trimethylbutan-2-yl)phenyl]-6-methyl-4-(2,3,3-trimethylbutan-2-yl)phenoxy]acetate
CID 161440832
methyl 2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]acetate
CID 101350102
2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol
CID 21051632
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate (CID 134286070) is methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate is COCc1cc(C(C)(C)c2cc(C)c(OCC(O)OC)c(COC)c2)cc(C)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate?
The InChIKey is BZFNZTGMUDFXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O8/c1-17-9-21(11-19(13-30-5)25(17)34-15-23(28)32-7)27(3,4)22-10-18(2)26(20(12-22)14-31-6)35-16-24(29)33-8/h9-12,23,28H,13-16H2,1-8H3.
What are the key properties of methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate?
methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate has a molecular weight of 490.59 g/mol, XLogP of 3.82, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate is sourced from PubChem (CID 134286070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).