methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate

C23H28O5 — CID 163626619

IUPACmethyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](O)c1cccc(OCC2CC2Cc2cccc(OC)c2)c1
InChIInChI=1S/C23H28O5/c1-15(23(25)27-3)22(24)17-7-5-9-21(13-17)28-14-19-12-18(19)10-16-6-4-8-20(11-16)26-2/h4-9,11,13,15,18-19,22,24H,10,12,14H2,1-3H3/t15-,18?,19?,22+/m0/s1
InChIKeyHSOQLYDAHQLFNJ-VNGDJDOVSA-N
MW384.47 g/mol
LogP3.80
Rot. Bonds9

About methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate

methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate (PubChem CID 163626619) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate
PubChem CID163626619
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Namemethyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](O)c1cccc(OCC2CC2Cc2cccc(OC)c2)c1
InChIInChI=1S/C23H28O5/c1-15(23(25)27-3)22(24)17-7-5-9-21(13-17)28-14-19-12-18(19)10-16-6-4-8-20(11-16)26-2/h4-9,11,13,15,18-19,22,24H,10,12,14H2,1-3H3/t15-,18?,19?,22+/m0/s1
InChIKeyHSOQLYDAHQLFNJ-VNGDJDOVSA-N
XLogP3.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate with MolForge

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Related Compounds

methyl 2-[hydroxy-(3-methoxyphenyl)methyl]-3-methylbutanoate
CID 62394027
methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate
CID 118296138
(2S,3R)-3-hydroxy-3-[3-[[3-(3-methoxyphenyl)cyclopentyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301937
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
methyl 3-(3,5-dimethoxyphenyl)-3-hydroxy-2-methylpropanoate
CID 55071502
methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate
CID 115528620
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate
CID 117242529
2-[(3-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547416
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567
2-(aminomethyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbutanamide
CID 81373712
methyl (2S,3R)-3-cyclopropyl-3-[3-[[(1R,2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)cyclopropyl]methoxy]phenyl]-2-methylpropanoate
CID 122697537

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate (CID 163626619) is methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate is COC(=O)[C@@H](C)[C@@H](O)c1cccc(OCC2CC2Cc2cccc(OC)c2)c1.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate?
The InChIKey is HSOQLYDAHQLFNJ-VNGDJDOVSA-N. The full InChI is InChI=1S/C23H28O5/c1-15(23(25)27-3)22(24)17-7-5-9-21(13-17)28-14-19-12-18(19)10-16-6-4-8-20(11-16)26-2/h4-9,11,13,15,18-19,22,24H,10,12,14H2,1-3H3/t15-,18?,19?,22+/m0/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate?
methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate has a molecular weight of 384.47 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate is sourced from PubChem (CID 163626619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).