(4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane

C19H25NO5 — CID 160675386

IUPAC(4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
SMILESC.CN1CC[C@]23c4c5ccc(CO)c4OC2C(=O)CC(O)[C@@]3(O)[C@H]1C5
InChIInChI=1S/C18H21NO5.CH4/c1-19-5-4-17-14-9-2-3-10(8-20)15(14)24-16(17)11(21)7-13(22)18(17,23)12(19)6-9;/h2-3,12-13,16,20,22-23H,4-8H2,1H3;1H4/t12-,13?,16?,17+,18+;/m1./s1
InChIKeyRNLOXLOHOCXRGU-GDSPBIAISA-N
MW347.41 g/mol
LogP0.14
Rot. Bonds1

About (4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane

(4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane (PubChem CID 160675386) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane.

Molecular Properties

Compound Name(4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
PubChem CID160675386
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
SMILESC.CN1CC[C@]23c4c5ccc(CO)c4OC2C(=O)CC(O)[C@@]3(O)[C@H]1C5
InChIInChI=1S/C18H21NO5.CH4/c1-19-5-4-17-14-9-2-3-10(8-20)15(14)24-16(17)11(21)7-13(22)18(17,23)12(19)6-9;/h2-3,12-13,16,20,22-23H,4-8H2,1H3;1H4/t12-,13?,16?,17+,18+;/m1./s1
InChIKeyRNLOXLOHOCXRGU-GDSPBIAISA-N
XLogP0.14
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane with MolForge

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Related Compounds

(4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid
CID 89027821
(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70930233
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,5-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118248663
(4R,7aR)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162137280
(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid
CID 122681698
(4R,4aS,7aR,12bS)-4a,5-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,11-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 160804418
(3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-methyl-4-oxobutanoic acid
CID 122681477
(4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 70907540
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
4-O-[(4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-acetyloxybutanedioate
CID 122681706
(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoyloxy)-4-oxobutanoic acid
CID 122682321
(2S)-2-[4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
CID 129175682

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane?
The IUPAC name of (4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane (CID 160675386) is (4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane.
What is the SMILES notation for (4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane?
The canonical SMILES for (4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane is C.CN1CC[C@]23c4c5ccc(CO)c4OC2C(=O)CC(O)[C@@]3(O)[C@H]1C5.
What is the InChIKey of (4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane?
The InChIKey is RNLOXLOHOCXRGU-GDSPBIAISA-N. The full InChI is InChI=1S/C18H21NO5.CH4/c1-19-5-4-17-14-9-2-3-10(8-20)15(14)24-16(17)11(21)7-13(22)18(17,23)12(19)6-9;/h2-3,12-13,16,20,22-23H,4-8H2,1H3;1H4/t12-,13?,16?,17+,18+;/m1./s1.
What are the key properties of (4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane?
(4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane has a molecular weight of 347.41 g/mol, XLogP of 0.14, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane is sourced from PubChem (CID 160675386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).