N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid

C16H21NO7 — CID 163341407

IUPACN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid
SMILESCc1ccccc1OCC(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O.O=CO
InChIInChI=1S/C15H19NO5.CH2O2/c1-9-4-2-3-5-12(9)19-8-13(18)16-10-6-20-15-11(17)7-21-14(10)15;2-1-3/h2-5,10-11,14-15,17H,6-8H2,1H3,(H,16,18);1H,(H,2,3)/t10-,11-,14-,15-;/m1./s1
InChIKeyPQHGKYPGAZIEFU-FYYMMMFISA-N
MW339.34 g/mol
LogP-0.28
Rot. Bonds4

About N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid

N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid (PubChem CID 163341407) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid.

Molecular Properties

Compound NameN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid
PubChem CID163341407
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC NameN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid
SMILESCc1ccccc1OCC(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O.O=CO
InChIInChI=1S/C15H19NO5.CH2O2/c1-9-4-2-3-5-12(9)19-8-13(18)16-10-6-20-15-11(17)7-21-14(10)15;2-1-3/h2-5,10-11,14-15,17H,6-8H2,1H3,(H,16,18);1H,(H,2,3)/t10-,11-,14-,15-;/m1./s1
InChIKeyPQHGKYPGAZIEFU-FYYMMMFISA-N
XLogP-0.28
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 156584374
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methylphenoxy)acetamide
CID 880138
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenylmethoxyacetamide
CID 154565135
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-methylphenoxy)acetamide
CID 3892335
N-(3,4-dihydro-2H-chromen-3-yl)-2-(2-methylphenoxy)acetamide
CID 110751539
4-[[2-(2,3-dimethylphenoxy)acetyl]amino]oxolane-3-carboxylic acid
CID 66221192
N-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-methylphenoxy)acetamide
CID 154820695
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2,5-dimethylphenyl)acetamide
CID 155915771
N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]cyclopropanecarboxamide
CID 47102199
2-(2,3-dimethylphenoxy)-N-(4-hydroxycyclohexyl)acetamide
CID 43389110
(E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 6171221
2-(2-methylphenoxy)-N-(1-phenylpiperidin-4-yl)acetamide
CID 110735883

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid?
The IUPAC name of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid (CID 163341407) is N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid.
What is the SMILES notation for N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid?
The canonical SMILES for N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid is Cc1ccccc1OCC(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O.O=CO.
What is the InChIKey of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid?
The InChIKey is PQHGKYPGAZIEFU-FYYMMMFISA-N. The full InChI is InChI=1S/C15H19NO5.CH2O2/c1-9-4-2-3-5-12(9)19-8-13(18)16-10-6-20-15-11(17)7-21-14(10)15;2-1-3/h2-5,10-11,14-15,17H,6-8H2,1H3,(H,16,18);1H,(H,2,3)/t10-,11-,14-,15-;/m1./s1.
What are the key properties of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid?
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid has a molecular weight of 339.34 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methylphenoxy)acetamide;formic acid is sourced from PubChem (CID 163341407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).