benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane

C38H48O8S — CID 159997336

IUPACbenzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane
SMILESC.CCS.O=C(O)[C@H](O)Cc1ccc(C2=CCOCC2)cc1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(C2=CCOCC2)cc1
InChIInChI=1S/C21H22O4.C14H16O4.C2H6S.CH4/c22-20(21(23)25-15-17-4-2-1-3-5-17)14-16-6-8-18(9-7-16)19-10-12-24-13-11-19;15-13(14(16)17)9-10-1-3-11(4-2-10)12-5-7-18-8-6-12;1-2-3;/h1-10,20,22H,11-15H2;1-5,13,15H,6-9H2,(H,16,17);3H,2H2,1H3;1H4/t20-;13-;;/m11../s1
InChIKeyOHSBOPOOTJJSIV-XNEAXLOYSA-N
MW664.86 g/mol
LogP6.19
Rot. Bonds10

About benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane

benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane (PubChem CID 159997336) has the molecular formula C38H48O8S and a molecular weight of 664.86 g/mol. Its IUPAC name is benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane.

Molecular Properties

Compound Namebenzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane
PubChem CID159997336
Molecular FormulaC38H48O8S
Molecular Weight664.86 g/mol
Exact Mass664.31
IUPAC Namebenzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane
SMILESC.CCS.O=C(O)[C@H](O)Cc1ccc(C2=CCOCC2)cc1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(C2=CCOCC2)cc1
InChIInChI=1S/C21H22O4.C14H16O4.C2H6S.CH4/c22-20(21(23)25-15-17-4-2-1-3-5-17)14-16-6-8-18(9-7-16)19-10-12-24-13-11-19;15-13(14(16)17)9-10-1-3-11(4-2-10)12-5-7-18-8-6-12;1-2-3;/h1-10,20,22H,11-15H2;1-5,13,15H,6-9H2,(H,16,17);3H,2H2,1H3;1H4/t20-;13-;;/m11../s1
InChIKeyOHSBOPOOTJJSIV-XNEAXLOYSA-N
XLogP6.19
TPSA122.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.86
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 86346378
(2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159032703
[3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 122703387
(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 159297345
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate
CID 160795093
benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate
CID 57026029
benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate
CID 139314643
(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
(2R)-3-(4-benzylphenyl)-2-hydroxypropanoic acid
CID 150376143
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
sodium;hydride;2-hydroxy-3-phenylpropanoic acid
CID 173185606
benzyl (2R)-2-hydroxy-3-(3-methoxyphenyl)propanoate
CID 54541379

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane?
The IUPAC name of benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane (CID 159997336) is benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane.
What is the SMILES notation for benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane?
The canonical SMILES for benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane is C.CCS.O=C(O)[C@H](O)Cc1ccc(C2=CCOCC2)cc1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(C2=CCOCC2)cc1.
What is the InChIKey of benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane?
The InChIKey is OHSBOPOOTJJSIV-XNEAXLOYSA-N. The full InChI is InChI=1S/C21H22O4.C14H16O4.C2H6S.CH4/c22-20(21(23)25-15-17-4-2-1-3-5-17)14-16-6-8-18(9-7-16)19-10-12-24-13-11-19;15-13(14(16)17)9-10-1-3-11(4-2-10)12-5-7-18-8-6-12;1-2-3;/h1-10,20,22H,11-15H2;1-5,13,15H,6-9H2,(H,16,17);3H,2H2,1H3;1H4/t20-;13-;;/m11../s1.
What are the key properties of benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane?
benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane has a molecular weight of 664.86 g/mol, XLogP of 6.19, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane is sourced from PubChem (CID 159997336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).