5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one

C24H31NO5 — CID 7001935

IUPAC5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
SMILESCc1cc(O[C@H](C)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C24H31NO5/c1-14-11-19(21-15(2)16(3)23(27)30-20(21)12-14)29-17(4)22(26)25-10-9-24(28)8-6-5-7-18(24)13-25/h11-12,17-18,28H,5-10,13H2,1-4H3/t17-,18+,24-/m1/s1
InChIKeyXMFJEQPGFKCYHW-NXMSCROESA-N
MW413.51 g/mol
LogP3.64
Rot. Bonds3

About 5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one

5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one (PubChem CID 7001935) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one.

Molecular Properties

Compound Name5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
PubChem CID7001935
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
SMILESCc1cc(O[C@H](C)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C24H31NO5/c1-14-11-19(21-15(2)16(3)23(27)30-20(21)12-14)29-17(4)22(26)25-10-9-24(28)8-6-5-7-18(24)13-25/h11-12,17-18,28H,5-10,13H2,1-4H3/t17-,18+,24-/m1/s1
InChIKeyXMFJEQPGFKCYHW-NXMSCROESA-N
XLogP3.64
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 7002000
(2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide
CID 40872433
5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
CID 171916302
7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one
CID 7091576
3-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 3522957
7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 7091144
9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 40824671
1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 40824369
5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one
CID 124894203
3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 40872522
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107032961
5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171913046

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one?
The IUPAC name of 5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one (CID 7001935) is 5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one.
What is the SMILES notation for 5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one?
The canonical SMILES for 5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one is Cc1cc(O[C@H](C)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of 5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one?
The InChIKey is XMFJEQPGFKCYHW-NXMSCROESA-N. The full InChI is InChI=1S/C24H31NO5/c1-14-11-19(21-15(2)16(3)23(27)30-20(21)12-14)29-17(4)22(26)25-10-9-24(28)8-6-5-7-18(24)13-25/h11-12,17-18,28H,5-10,13H2,1-4H3/t17-,18+,24-/m1/s1.
What are the key properties of 5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one?
5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one has a molecular weight of 413.51 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one is sourced from PubChem (CID 7001935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).