[(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

C18H27NO3 — CID 154811583

IUPAC[(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1cccc(OCCN2C[C@@H]3CCOC[C@]3(CO)C2)c1C
InChIInChI=1S/C18H27NO3/c1-14-4-3-5-17(15(14)2)22-9-7-19-10-16-6-8-21-13-18(16,11-19)12-20/h3-5,16,20H,6-13H2,1-2H3/t16-,18+/m0/s1
InChIKeySJHUXAWALPAODS-FUHWJXTLSA-N
MW305.42 g/mol
LogP2.01
Rot. Bonds5

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

[(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154811583) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154811583
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1cccc(OCCN2C[C@@H]3CCOC[C@]3(CO)C2)c1C
InChIInChI=1S/C18H27NO3/c1-14-4-3-5-17(15(14)2)22-9-7-19-10-16-6-8-21-13-18(16,11-19)12-20/h3-5,16,20H,6-13H2,1-2H3/t16-,18+/m0/s1
InChIKeySJHUXAWALPAODS-FUHWJXTLSA-N
XLogP2.01
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aS,7aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811415
[(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812109
[(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137343561
(3aR,7aR)-2-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811740
[(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812049
1-[3-(2,3-dimethylphenoxy)propyl]piperidin-3-ol
CID 127029872
[(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811558
(4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135109208
[(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811758
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 154812092
2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide
CID 154812017
1-[2-[2-(2,3-dimethylphenoxy)ethoxy]ethyl]-3,5-dimethylpiperidine
CID 2934238

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154811583) is [(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is Cc1cccc(OCCN2C[C@@H]3CCOC[C@]3(CO)C2)c1C.
What is the InChIKey of [(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is SJHUXAWALPAODS-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H27NO3/c1-14-4-3-5-17(15(14)2)22-9-7-19-10-16-6-8-21-13-18(16,11-19)12-20/h3-5,16,20H,6-13H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of [(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 305.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154811583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).