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

C16H25NO3 — CID 129419126

IUPAC(4aS,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-BBRMVZONSA-N
MW279.38 g/mol
LogP2.55
Rot. Bonds4

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

(4aS,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 129419126) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (4aS,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID129419126
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(4aS,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-BBRMVZONSA-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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Related Compounds

(4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 129419127
2-[(5-methylfuran-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115351
2-[1-cyclopentyl-4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol
CID 45252016
2-[(3-amino-4-methoxyphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81099811
2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid
CID 74231456
2-[(4-iodophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103510
2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095355
2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115965
2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107935
(4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 51590584
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107910
(4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 77094068

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aS,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 129419126) is (4aS,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 (4aS,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aS,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 (4aS,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is VNYDKHHKVGBFDB-BBRMVZONSA-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 (4aS,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aS,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 (4aS,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 129419126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).