(2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide

C22H25NO5 — CID 167188261

IUPAC(2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide
SMILESCOC[C@@]1(C)Cc2cc(C(=O)N[C@@H]3c4ccccc4OC[C@@]3(C)O)ccc2O1
InChIInChI=1S/C22H25NO5/c1-21(12-26-3)11-15-10-14(8-9-17(15)28-21)20(24)23-19-16-6-4-5-7-18(16)27-13-22(19,2)25/h4-10,19,25H,11-13H2,1-3H3,(H,23,24)/t19-,21-,22-/m1/s1
InChIKeyKJCCGBUMPYFKPY-CEMLEFRQSA-N
MW383.44 g/mol
LogP2.64
Rot. Bonds4

About (2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide

(2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide (PubChem CID 167188261) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide
PubChem CID167188261
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide
SMILESCOC[C@@]1(C)Cc2cc(C(=O)N[C@@H]3c4ccccc4OC[C@@]3(C)O)ccc2O1
InChIInChI=1S/C22H25NO5/c1-21(12-26-3)11-15-10-14(8-9-17(15)28-21)20(24)23-19-16-6-4-5-7-18(16)27-13-22(19,2)25/h4-10,19,25H,11-13H2,1-3H3,(H,23,24)/t19-,21-,22-/m1/s1
InChIKeyKJCCGBUMPYFKPY-CEMLEFRQSA-N
XLogP2.64
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide?
The IUPAC name of (2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide (CID 167188261) is (2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for (2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for (2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide is COC[C@@]1(C)Cc2cc(C(=O)N[C@@H]3c4ccccc4OC[C@@]3(C)O)ccc2O1.
What is the InChIKey of (2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide?
The InChIKey is KJCCGBUMPYFKPY-CEMLEFRQSA-N. The full InChI is InChI=1S/C22H25NO5/c1-21(12-26-3)11-15-10-14(8-9-17(15)28-21)20(24)23-19-16-6-4-5-7-18(16)27-13-22(19,2)25/h4-10,19,25H,11-13H2,1-3H3,(H,23,24)/t19-,21-,22-/m1/s1.
What are the key properties of (2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide?
(2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide has a molecular weight of 383.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 167188261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).