2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol

C24H33NO6 — CID 160584558

IUPAC2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
SMILESCC(=O)Oc1ccccc1C(=O)O.CC[C@](O)(c1cccc(OC)c1)[C@H](C)CN(C)C
InChIInChI=1S/C15H25NO2.C9H8O4/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h7-10,12,17H,6,11H2,1-5H3;2-5H,1H3,(H,11,12)/t12-,15-;/m1./s1
InChIKeyRCFLYKKOASIBHC-XRZFDKQNSA-N
MW431.53 g/mol
LogP3.80
Rot. Bonds8

About 2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol

2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol (PubChem CID 160584558) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
PubChem CID160584558
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Name2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
SMILESCC(=O)Oc1ccccc1C(=O)O.CC[C@](O)(c1cccc(OC)c1)[C@H](C)CN(C)C
InChIInChI=1S/C15H25NO2.C9H8O4/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h7-10,12,17H,6,11H2,1-5H3;2-5H,1H3,(H,11,12)/t12-,15-;/m1./s1
InChIKeyRCFLYKKOASIBHC-XRZFDKQNSA-N
XLogP3.80
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
CID 67043376
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;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate
CID 159218124
bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 11988786
[3-[(2R,3S)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] N-(4-propan-2-ylphenyl)carbamate
CID 68830502
4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 91443203
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
3-(3-methoxyphenyl)-2-methylpentan-3-ol;N-methylmethanamine
CID 68829384
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-acetyloxybenzoic acid;ethene
CID 67877309
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
5-(dimethylamino)-3-(3-methoxyphenyl)-2-methylhexan-3-ol
CID 90977706

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol?
The IUPAC name of 2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol (CID 160584558) is 2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol.
What is the SMILES notation for 2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol?
The canonical SMILES for 2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol is CC(=O)Oc1ccccc1C(=O)O.CC[C@](O)(c1cccc(OC)c1)[C@H](C)CN(C)C.
What is the InChIKey of 2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol?
The InChIKey is RCFLYKKOASIBHC-XRZFDKQNSA-N. The full InChI is InChI=1S/C15H25NO2.C9H8O4/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h7-10,12,17H,6,11H2,1-5H3;2-5H,1H3,(H,11,12)/t12-,15-;/m1./s1.
What are the key properties of 2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol?
2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol has a molecular weight of 431.53 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol is sourced from PubChem (CID 160584558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).