(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide

C22H23NO7 — CID 6672145

IUPAC(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(Nc1ccc(O)cc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCO)O1
InChIInChI=1S/C22H23NO7/c24-8-1-9-27-21-12-15(14-2-7-18-19(10-14)29-13-28-18)11-20(30-21)22(26)23-16-3-5-17(25)6-4-16/h2-7,10-11,15,21,24-25H,1,8-9,12-13H2,(H,23,26)/t15-,21+/m0/s1
InChIKeySXYNVDBGXSQTLN-YCRPNKLZSA-N
MW413.43 g/mol
LogP2.87
Rot. Bonds7

About (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6672145) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6672145
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(Nc1ccc(O)cc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCO)O1
InChIInChI=1S/C22H23NO7/c24-8-1-9-27-21-12-15(14-2-7-18-19(10-14)29-13-28-18)11-20(30-21)22(26)23-16-3-5-17(25)6-4-16/h2-7,10-11,15,21,24-25H,1,8-9,12-13H2,(H,23,26)/t15-,21+/m0/s1
InChIKeySXYNVDBGXSQTLN-YCRPNKLZSA-N
XLogP2.87
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 4127964
(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789428
4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 3658083
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670211
(2R,4R)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672185
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760582
(2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670365
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670519
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667209
(2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 24746718
(4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 163969431
N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 4080092

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6672145) is (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(Nc1ccc(O)cc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCO)O1.
What is the InChIKey of (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is SXYNVDBGXSQTLN-YCRPNKLZSA-N. The full InChI is InChI=1S/C22H23NO7/c24-8-1-9-27-21-12-15(14-2-7-18-19(10-14)29-13-28-18)11-20(30-21)22(26)23-16-3-5-17(25)6-4-16/h2-7,10-11,15,21,24-25H,1,8-9,12-13H2,(H,23,26)/t15-,21+/m0/s1.
What are the key properties of (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6672145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).