(4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C16H25NO3 — CID 129419127

IUPAC(4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCOCc1ccc(CN2CC[C@]3(O)CCCC[C@H]3C2)o1
InChIInChI=1S/C16H25NO3/c1-19-12-15-6-5-14(20-15)11-17-9-8-16(18)7-3-2-4-13(16)10-17/h5-6,13,18H,2-4,7-12H2,1H3/t13-,16+/m0/s1
InChIKeyVNYDKHHKVGBFDB-XJKSGUPXSA-N
MW279.38 g/mol
LogP2.55
Rot. Bonds4

About (4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 129419127) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID129419127
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCOCc1ccc(CN2CC[C@]3(O)CCCC[C@H]3C2)o1
InChIInChI=1S/C16H25NO3/c1-19-12-15-6-5-14(20-15)11-17-9-8-16(18)7-3-2-4-13(16)10-17/h5-6,13,18H,2-4,7-12H2,1H3/t13-,16+/m0/s1
InChIKeyVNYDKHHKVGBFDB-XJKSGUPXSA-N
XLogP2.55
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 129419127) is (4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is COCc1ccc(CN2CC[C@]3(O)CCCC[C@H]3C2)o1.
What is the InChIKey of (4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is VNYDKHHKVGBFDB-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H25NO3/c1-19-12-15-6-5-14(20-15)11-17-9-8-16(18)7-3-2-4-13(16)10-17/h5-6,13,18H,2-4,7-12H2,1H3/t13-,16+/m0/s1.
What are the key properties of (4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 279.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 129419127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).