[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate

C28H37NO6 — CID 139441563

IUPAC[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate
SMILESCCCCC(=O)OC1=CC[C@@]2(OC(=O)CCCC)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C28H37NO6/c1-5-7-9-22(30)33-20-13-14-28(35-23(31)10-8-6-2)21-17-18-11-12-19(32-4)25-24(18)27(28,26(20)34-25)15-16-29(21)3/h11-13,21,26H,5-10,14-17H2,1-4H3/t21-,26+,27+,28-/m1/s1
InChIKeySKFLHZCAYZOMIM-OZBXUNDUSA-N
MW483.61 g/mol
LogP4.45
Rot. Bonds9

About [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate

[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate (PubChem CID 139441563) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate.

Molecular Properties

Compound Name[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate
PubChem CID139441563
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC Name[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate
SMILESCCCCC(=O)OC1=CC[C@@]2(OC(=O)CCCC)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C28H37NO6/c1-5-7-9-22(30)33-20-13-14-28(35-23(31)10-8-6-2)21-17-18-11-12-19(32-4)25-24(18)27(28,26(20)34-25)15-16-29(21)3/h11-13,21,26H,5-10,14-17H2,1-4H3/t21-,26+,27+,28-/m1/s1
InChIKeySKFLHZCAYZOMIM-OZBXUNDUSA-N
XLogP4.45
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate with MolForge

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Related Compounds

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate
CID 122670990
(2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 122670781
bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc
CID 161383615
1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate
CID 129184200
[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate
CID 129199096
(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoic acid
CID 122671600
(2S)-4-[[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-(2,2,2-trifluoroacetyl)oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 122671567
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]ethoxy]acetate
CID 71188057
(2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 46912217
bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate
CID 122670647
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-aminopropanoate
CID 122670379
(3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane
CID 160561036

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate?
The IUPAC name of [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate (CID 139441563) is [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate.
What is the SMILES notation for [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate?
The canonical SMILES for [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate is CCCCC(=O)OC1=CC[C@@]2(OC(=O)CCCC)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate?
The InChIKey is SKFLHZCAYZOMIM-OZBXUNDUSA-N. The full InChI is InChI=1S/C28H37NO6/c1-5-7-9-22(30)33-20-13-14-28(35-23(31)10-8-6-2)21-17-18-11-12-19(32-4)25-24(18)27(28,26(20)34-25)15-16-29(21)3/h11-13,21,26H,5-10,14-17H2,1-4H3/t21-,26+,27+,28-/m1/s1.
What are the key properties of [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate?
[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate has a molecular weight of 483.61 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate is sourced from PubChem (CID 139441563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).