(4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate

C24H24O5 — CID 10894477

IUPAC(4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate
SMILESCOc1ccc(OC(=O)[C@@](C)(OCc2ccccc2)[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C24H24O5/c1-24(22(25)19-11-7-4-8-12-19,28-17-18-9-5-3-6-10-18)23(26)29-21-15-13-20(27-2)14-16-21/h3-16,22,25H,17H2,1-2H3/t22-,24+/m1/s1
InChIKeyIDFWULQPCKLVJA-VWNXMTODSA-N
MW392.45 g/mol
LogP4.31
Rot. Bonds8

About (4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate

(4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate (PubChem CID 10894477) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is (4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate.

Molecular Properties

Compound Name(4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate
PubChem CID10894477
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name(4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate
SMILESCOc1ccc(OC(=O)[C@@](C)(OCc2ccccc2)[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C24H24O5/c1-24(22(25)19-11-7-4-8-12-19,28-17-18-9-5-3-6-10-18)23(26)29-21-15-13-20(27-2)14-16-21/h3-16,22,25H,17H2,1-2H3/t22-,24+/m1/s1
InChIKeyIDFWULQPCKLVJA-VWNXMTODSA-N
XLogP4.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
(3S,4S)-1,4-dihydroxy-3-methyl-4-phenyl-3-[(4-phenylphenyl)methoxy]butan-2-one
CID 58354450
methyl (2R,3R)-3-hydroxy-2-methyl-2-phenyl-3-(4-phenylmethoxyphenyl)propanoate
CID 95654466
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
(3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one
CID 135267555
[1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate
CID 162581723
(3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one
CID 101246360
[4-[2-(4-methoxyphenyl)-1-phenylpropan-2-yl]phenyl] acetate
CID 170110421
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate?
The IUPAC name of (4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate (CID 10894477) is (4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate.
What is the SMILES notation for (4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate?
The canonical SMILES for (4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate is COc1ccc(OC(=O)[C@@](C)(OCc2ccccc2)[C@H](O)c2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate?
The InChIKey is IDFWULQPCKLVJA-VWNXMTODSA-N. The full InChI is InChI=1S/C24H24O5/c1-24(22(25)19-11-7-4-8-12-19,28-17-18-9-5-3-6-10-18)23(26)29-21-15-13-20(27-2)14-16-21/h3-16,22,25H,17H2,1-2H3/t22-,24+/m1/s1.
What are the key properties of (4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate?
(4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate has a molecular weight of 392.45 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate is sourced from PubChem (CID 10894477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).