bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol

C33H43NO8 — CID 11988786

IUPACbis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
SMILESCC[C@](O)(c1cccc(OC)c1)[C@H](C)CN(C)C.Cc1ccc(OC(=O)[C@@H](O)[C@H](O)C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O6.C15H25NO2/c1-11-3-7-13(8-4-11)23-17(21)15(19)16(20)18(22)24-14-9-5-12(2)6-10-14;1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5/h3-10,15-16,19-20H,1-2H3;7-10,12,17H,6,11H2,1-5H3/t15-,16-;12-,15-/m01/s1
InChIKeyZVWZPHKVQFQIHQ-WXXSCKPZSA-N
MW581.71 g/mol
LogP4.03
Rot. Bonds11

About bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol

bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol (PubChem CID 11988786) has the molecular formula C33H43NO8 and a molecular weight of 581.71 g/mol. Its IUPAC name is bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol.

Molecular Properties

Compound Namebis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
PubChem CID11988786
Molecular FormulaC33H43NO8
Molecular Weight581.71 g/mol
Exact Mass581.30
IUPAC Namebis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
SMILESCC[C@](O)(c1cccc(OC)c1)[C@H](C)CN(C)C.Cc1ccc(OC(=O)[C@@H](O)[C@H](O)C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O6.C15H25NO2/c1-11-3-7-13(8-4-11)23-17(21)15(19)16(20)18(22)24-14-9-5-12(2)6-10-14;1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5/h3-10,15-16,19-20H,1-2H3;7-10,12,17H,6,11H2,1-5H3/t15-,16-;12-,15-/m01/s1
InChIKeyZVWZPHKVQFQIHQ-WXXSCKPZSA-N
XLogP4.03
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 86624368
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
CID 67043376
2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 160584558
4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 91443203
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate
CID 159218124
[3-[(2R,3S)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] N-(4-propan-2-ylphenyl)carbamate
CID 68830502
3-(3-methoxyphenyl)-2-methylpentan-3-ol;N-methylmethanamine
CID 68829384
5-(dimethylamino)-3-(3-methoxyphenyl)-2-methylhexan-3-ol
CID 90977706
1-(dimethylamino)-3-[(3-methoxyphenyl)methyl]-2-methylpentan-3-ol
CID 174842285
3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol
CID 142834798
bis(3-methoxyphenyl)-(4-methylphenyl)methanol
CID 2758428
bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol?
The IUPAC name of bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol (CID 11988786) is bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol.
What is the SMILES notation for bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol?
The canonical SMILES for bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol is CC[C@](O)(c1cccc(OC)c1)[C@H](C)CN(C)C.Cc1ccc(OC(=O)[C@@H](O)[C@H](O)C(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol?
The InChIKey is ZVWZPHKVQFQIHQ-WXXSCKPZSA-N. The full InChI is InChI=1S/C18H18O6.C15H25NO2/c1-11-3-7-13(8-4-11)23-17(21)15(19)16(20)18(22)24-14-9-5-12(2)6-10-14;1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5/h3-10,15-16,19-20H,1-2H3;7-10,12,17H,6,11H2,1-5H3/t15-,16-;12-,15-/m01/s1.
What are the key properties of bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol?
bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol has a molecular weight of 581.71 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol is sourced from PubChem (CID 11988786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).