(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate

C21H24O6 — CID 59608843

IUPAC(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate
SMILESCc1cccc(COC(=O)C(C)(CO)COC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H24O6/c1-16-7-6-10-18(11-16)13-25-19(23)21(2,14-22)15-27-20(24)26-12-17-8-4-3-5-9-17/h3-11,22H,12-15H2,1-2H3
InChIKeyMJLBOEAUEORRCW-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.39
Rot. Bonds8

About (3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate

(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate (PubChem CID 59608843) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is (3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate
PubChem CID59608843
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate
SMILESCc1cccc(COC(=O)C(C)(CO)COC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H24O6/c1-16-7-6-10-18(11-16)13-25-19(23)21(2,14-22)15-27-20(24)26-12-17-8-4-3-5-9-17/h3-11,22H,12-15H2,1-2H3
InChIKeyMJLBOEAUEORRCW-UHFFFAOYSA-N
XLogP3.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 58312474
[4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid
CID 148779389
benzyl (2-hydroxy-2-phenylpropyl) carbonate
CID 139815152
(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91703718
benzyl 3-(3-methylphenyl)-2-oxopropanoate
CID 18370861
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid
CID 140845629
benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
benzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate
CID 155930590
bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 163575072
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate?
The IUPAC name of (3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate (CID 59608843) is (3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate.
What is the SMILES notation for (3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate?
The canonical SMILES for (3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate is Cc1cccc(COC(=O)C(C)(CO)COC(=O)OCc2ccccc2)c1.
What is the InChIKey of (3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate?
The InChIKey is MJLBOEAUEORRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-16-7-6-10-18(11-16)13-25-19(23)21(2,14-22)15-27-20(24)26-12-17-8-4-3-5-9-17/h3-11,22H,12-15H2,1-2H3.
What are the key properties of (3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate?
(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate has a molecular weight of 372.42 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate is sourced from PubChem (CID 59608843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).