1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone

C18H25NO4 — CID 97460542

IUPAC1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOC[C@@H]1CC[C@H]2[C@H](CCN2C(=O)Cc2cccc(OC)c2)O1
InChIInChI=1S/C18H25NO4/c1-21-12-15-6-7-16-17(23-15)8-9-19(16)18(20)11-13-4-3-5-14(10-13)22-2/h3-5,10,15-17H,6-9,11-12H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyPVYRACYBNRTVPF-ULQDDVLXSA-N
MW319.40 g/mol
LogP2.03
Rot. Bonds5

About 1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone

1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 97460542) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID97460542
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOC[C@@H]1CC[C@H]2[C@H](CCN2C(=O)Cc2cccc(OC)c2)O1
InChIInChI=1S/C18H25NO4/c1-21-12-15-6-7-16-17(23-15)8-9-19(16)18(20)11-13-4-3-5-14(10-13)22-2/h3-5,10,15-17H,6-9,11-12H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyPVYRACYBNRTVPF-ULQDDVLXSA-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,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone
CID 124796363
1-[(3aS,5R,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 97461117
1-[(3aS,5S,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 97460556
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
CID 98811797
1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone
CID 97458931
1-[2-(3-methoxyphenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069662
methyl (2R)-1-[2-(3-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835955
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 43421553
1-[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(3-methoxyphenyl)ethanone
CID 133140414
1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 97475946

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone (CID 97460542) is 1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone is COC[C@@H]1CC[C@H]2[C@H](CCN2C(=O)Cc2cccc(OC)c2)O1.
What is the InChIKey of 1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is PVYRACYBNRTVPF-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H25NO4/c1-21-12-15-6-7-16-17(23-15)8-9-19(16)18(20)11-13-4-3-5-14(10-13)22-2/h3-5,10,15-17H,6-9,11-12H2,1-2H3/t15-,16-,17-/m0/s1.
What are the key properties of 1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)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,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 97460542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).