(2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

C26H31NO6 — CID 89291119

IUPAC(2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC=C(OC)c1ccc(C2C=C(C(=O)Nc3ccccc3O)O[C@H](OCC)[C@H]2CCCO)cc1
InChIInChI=1S/C26H31NO6/c1-4-32-26-20(8-7-15-28)21(19-13-11-18(12-14-19)17(2)31-3)16-24(33-26)25(30)27-22-9-5-6-10-23(22)29/h5-6,9-14,16,20-21,26,28-29H,2,4,7-8,15H2,1,3H3,(H,27,30)/t20-,21?,26-/m0/s1
InChIKeyGLHSQBNGDHJIJQ-ZYOOMIPPSA-N
MW453.54 g/mol
LogP4.40
Rot. Bonds10

About (2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 89291119) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID89291119
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name(2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC=C(OC)c1ccc(C2C=C(C(=O)Nc3ccccc3O)O[C@H](OCC)[C@H]2CCCO)cc1
InChIInChI=1S/C26H31NO6/c1-4-32-26-20(8-7-15-28)21(19-13-11-18(12-14-19)17(2)31-3)16-24(33-26)25(30)27-22-9-5-6-10-23(22)29/h5-6,9-14,16,20-21,26,28-29H,2,4,7-8,15H2,1,3H3,(H,27,30)/t20-,21?,26-/m0/s1
InChIKeyGLHSQBNGDHJIJQ-ZYOOMIPPSA-N
XLogP4.40
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 89291119) is (2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is C=C(OC)c1ccc(C2C=C(C(=O)Nc3ccccc3O)O[C@H](OCC)[C@H]2CCCO)cc1.
What is the InChIKey of (2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is GLHSQBNGDHJIJQ-ZYOOMIPPSA-N. The full InChI is InChI=1S/C26H31NO6/c1-4-32-26-20(8-7-15-28)21(19-13-11-18(12-14-19)17(2)31-3)16-24(33-26)25(30)27-22-9-5-6-10-23(22)29/h5-6,9-14,16,20-21,26,28-29H,2,4,7-8,15H2,1,3H3,(H,27,30)/t20-,21?,26-/m0/s1.
What are the key properties of (2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-4-[4-(1-methoxyethenyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 89291119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).