(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide

C21H25NO5 — CID 139886513

IUPAC(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide
SMILESC[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](O)c1ccc2c(c1)COC(C)(C)O2
InChIInChI=1S/C21H25NO5/c1-13(10-14-4-7-17(23)8-5-14)22-20(25)19(24)15-6-9-18-16(11-15)12-26-21(2,3)27-18/h4-9,11,13,19,23-24H,10,12H2,1-3H3,(H,22,25)/t13-,19+/m0/s1
InChIKeyJDMCARJWHWZPCM-ORAYPTAESA-N
MW371.43 g/mol
LogP2.82
Rot. Bonds5

About (2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide

(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide (PubChem CID 139886513) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide
PubChem CID139886513
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide
SMILESC[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](O)c1ccc2c(c1)COC(C)(C)O2
InChIInChI=1S/C21H25NO5/c1-13(10-14-4-7-17(23)8-5-14)22-20(25)19(24)15-6-9-18-16(11-15)12-26-21(2,3)27-18/h4-9,11,13,19,23-24H,10,12H2,1-3H3,(H,22,25)/t13-,19+/m0/s1
InChIKeyJDMCARJWHWZPCM-ORAYPTAESA-N
XLogP2.82
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one
CID 159367838
(1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 69385001
(1S)-2-amino-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 11615507
2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 13375620
1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea
CID 66941687
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol
CID 22987273
(1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 174726660
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol
CID 140709034
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416
(R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol
CID 10936864
1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea
CID 66845478
ethane;N-[1-(4-hydroxyphenyl)propan-2-yl]propanamide
CID 143996671

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide?
The IUPAC name of (2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide (CID 139886513) is (2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide.
What is the SMILES notation for (2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide?
The canonical SMILES for (2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide is C[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](O)c1ccc2c(c1)COC(C)(C)O2.
What is the InChIKey of (2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide?
The InChIKey is JDMCARJWHWZPCM-ORAYPTAESA-N. The full InChI is InChI=1S/C21H25NO5/c1-13(10-14-4-7-17(23)8-5-14)22-20(25)19(24)15-6-9-18-16(11-15)12-26-21(2,3)27-18/h4-9,11,13,19,23-24H,10,12H2,1-3H3,(H,22,25)/t13-,19+/m0/s1.
What are the key properties of (2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide?
(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide has a molecular weight of 371.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 139886513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).