[(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

C18H27NO4 — CID 137343561

IUPAC[(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCOc1ccccc1OCCCN1C[C@@H]2COCC[C@]2(CO)C1
InChIInChI=1S/C18H27NO4/c1-21-16-5-2-3-6-17(16)23-9-4-8-19-11-15-12-22-10-7-18(15,13-19)14-20/h2-3,5-6,15,20H,4,7-14H2,1H3/t15-,18-/m1/s1
InChIKeyACQIHOWLIYVZSM-CRAIPNDOSA-N
MW321.42 g/mol
LogP1.79
Rot. Bonds7

About [(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

[(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (PubChem CID 137343561) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
PubChem CID137343561
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCOc1ccccc1OCCCN1C[C@@H]2COCC[C@]2(CO)C1
InChIInChI=1S/C18H27NO4/c1-21-16-5-2-3-6-17(16)23-9-4-8-19-11-15-12-22-10-7-18(15,13-19)14-20/h2-3,5-6,15,20H,4,7-14H2,1H3/t15-,18-/m1/s1
InChIKeyACQIHOWLIYVZSM-CRAIPNDOSA-N
XLogP1.79
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137345027
[(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137343266
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078
[(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137337059
(4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol
CID 95707159
2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 137343109
[(3aR,7aR)-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137338769
[(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811583
[(3aR,7aR)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137343387
(2R,6R)-4-[4-(2-methoxyphenoxy)butyl]-2,6-dimethylmorpholine
CID 2582416
[(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137342820
[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone
CID 137340401

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (CID 137343561) is [(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is COc1ccccc1OCCCN1C[C@@H]2COCC[C@]2(CO)C1.
What is the InChIKey of [(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The InChIKey is ACQIHOWLIYVZSM-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H27NO4/c1-21-16-5-2-3-6-17(16)23-9-4-8-19-11-15-12-22-10-7-18(15,13-19)14-20/h2-3,5-6,15,20H,4,7-14H2,1H3/t15-,18-/m1/s1.
What are the key properties of [(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
[(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol has a molecular weight of 321.42 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is sourced from PubChem (CID 137343561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).