1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone

C18H25NO4 — CID 97422567

IUPAC1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone
SMILESCOC[C@@]12CCO[C@@H]1CCN(C(=O)COc1ccc(C)cc1)C2
InChIInChI=1S/C18H25NO4/c1-14-3-5-15(6-4-14)23-11-17(20)19-9-7-16-18(12-19,13-21-2)8-10-22-16/h3-6,16H,7-13H2,1-2H3/t16-,18+/m1/s1
InChIKeyVSQVHJISVPFKCD-AEFFLSMTSA-N
MW319.40 g/mol
LogP2.03
Rot. Bonds5

About 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone

1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 97422567) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone
PubChem CID97422567
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone
SMILESCOC[C@@]12CCO[C@@H]1CCN(C(=O)COc1ccc(C)cc1)C2
InChIInChI=1S/C18H25NO4/c1-14-3-5-15(6-4-14)23-11-17(20)19-9-7-16-18(12-19,13-21-2)8-10-22-16/h3-6,16H,7-13H2,1-2H3/t16-,18+/m1/s1
InChIKeyVSQVHJISVPFKCD-AEFFLSMTSA-N
XLogP2.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone with MolForge

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Related Compounds

1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
CID 97379513
1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 97363045
[(3aR,7aS)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3,4-dimethylphenyl)methanone
CID 124788797
1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone
CID 97363197
1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone
CID 97363194
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379498
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
1-[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-fluorophenyl)ethanone
CID 131653460
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylphenoxy)ethanone
CID 110755929
1-(3-methoxypyrrolidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 108730604
1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one
CID 97363484

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone (CID 97422567) is 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone is COC[C@@]12CCO[C@@H]1CCN(C(=O)COc1ccc(C)cc1)C2.
What is the InChIKey of 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is VSQVHJISVPFKCD-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H25NO4/c1-14-3-5-15(6-4-14)23-11-17(20)19-9-7-16-18(12-19,13-21-2)8-10-22-16/h3-6,16H,7-13H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone?
1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 319.40 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 97422567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).