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

C19H29NO2 — CID 154812109

IUPAC[(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCCCCc1ccc(CN2C[C@@H]3CCOC[C@]3(CO)C2)cc1
InChIInChI=1S/C19H29NO2/c1-2-3-4-16-5-7-17(8-6-16)11-20-12-18-9-10-22-15-19(18,13-20)14-21/h5-8,18,21H,2-4,9-15H2,1H3/t18-,19+/m0/s1
InChIKeySAEKALSKWAIONI-RBUKOAKNSA-N
MW303.45 g/mol
LogP2.86
Rot. Bonds6

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

[(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154812109) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is [(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154812109
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name[(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCCCCc1ccc(CN2C[C@@H]3CCOC[C@]3(CO)C2)cc1
InChIInChI=1S/C19H29NO2/c1-2-3-4-16-5-7-17(8-6-16)11-20-12-18-9-10-22-15-19(18,13-20)14-21/h5-8,18,21H,2-4,9-15H2,1H3/t18-,19+/m0/s1
InChIKeySAEKALSKWAIONI-RBUKOAKNSA-N
XLogP2.86
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154812109) is [(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is CCCCc1ccc(CN2C[C@@H]3CCOC[C@]3(CO)C2)cc1.
What is the InChIKey of [(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is SAEKALSKWAIONI-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H29NO2/c1-2-3-4-16-5-7-17(8-6-16)11-20-12-18-9-10-22-15-19(18,13-20)14-21/h5-8,18,21H,2-4,9-15H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 303.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154812109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).