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

C18H25NO3 — CID 154811422

IUPAC[(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESC=CCOc1cccc(CN2C[C@@H]3CCOC[C@]3(CO)C2)c1
InChIInChI=1S/C18H25NO3/c1-2-7-22-17-5-3-4-15(9-17)10-19-11-16-6-8-21-14-18(16,12-19)13-20/h2-5,9,16,20H,1,6-8,10-14H2/t16-,18+/m0/s1
InChIKeyKEPJRJIAOHLAMX-FUHWJXTLSA-N
MW303.40 g/mol
LogP2.08
Rot. Bonds6

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

[(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154811422) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154811422
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESC=CCOc1cccc(CN2C[C@@H]3CCOC[C@]3(CO)C2)c1
InChIInChI=1S/C18H25NO3/c1-2-7-22-17-5-3-4-15(9-17)10-19-11-16-6-8-21-14-18(16,12-19)13-20/h2-5,9,16,20H,1,6-8,10-14H2/t16-,18+/m0/s1
InChIKeyKEPJRJIAOHLAMX-FUHWJXTLSA-N
XLogP2.08
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[(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-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137337059
[(3aS,7aR)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811465
2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide
CID 154812017
(3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol
CID 134697649
[(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811583
[(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811956
(3aS,6aR)-3a-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97420896
[(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-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811775

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154811422) is [(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is C=CCOc1cccc(CN2C[C@@H]3CCOC[C@]3(CO)C2)c1.
What is the InChIKey of [(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is KEPJRJIAOHLAMX-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-7-22-17-5-3-4-15(9-17)10-19-11-16-6-8-21-14-18(16,12-19)13-20/h2-5,9,16,20H,1,6-8,10-14H2/t16-,18+/m0/s1.
What are the key properties of [(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 303.40 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154811422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).