[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate

C27H35NO7 — CID 129175391

IUPAC[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate
SMILESCC(C)C[C@H](C)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5
InChIInChI=1S/C27H35NO7/c1-14(2)12-15(3)24(30)33-16(4)25(31)34-19-8-9-27(32)20-13-17-6-7-18(29)22-21(17)26(27,23(19)35-22)10-11-28(20)5/h6-8,14-16,20,23,29,32H,9-13H2,1-5H3/t15-,16-,20+,23?,26?,27+/m0/s1
InChIKeyLOHQSROGMJDMAS-JSHRFDGFSA-N
MW485.58 g/mol
LogP2.83
Rot. Bonds6

About [(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate

[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate (PubChem CID 129175391) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is [(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate
PubChem CID129175391
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate
SMILESCC(C)C[C@H](C)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5
InChIInChI=1S/C27H35NO7/c1-14(2)12-15(3)24(30)33-16(4)25(31)34-19-8-9-27(32)20-13-17-6-7-18(29)22-21(17)26(27,23(19)35-22)10-11-28(20)5/h6-8,14-16,20,23,29,32H,9-13H2,1-5H3/t15-,16-,20+,23?,26?,27+/m0/s1
InChIKeyLOHQSROGMJDMAS-JSHRFDGFSA-N
XLogP2.83
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[[(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate
CID 129184819
(2R,3R)-4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 140789219
(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid;methane
CID 158426003
[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-phenylpropanoate
CID 129175337
(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-amino-4-oxobutanoic acid;methane
CID 159932042
(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-(3-aminopropanoyloxy)propanoate
CID 122670338
[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate
CID 140789056
(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid
CID 129199090
[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde
CID 158408866
1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl butanedioate
CID 129177209
(2R,3R)-4-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 122681257
[(1S)-2-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 2-acetyloxypropanoate
CID 140789290

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate?
The IUPAC name of [(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate (CID 129175391) is [(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate.
What is the SMILES notation for [(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate?
The canonical SMILES for [(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate is CC(C)C[C@H](C)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5.
What is the InChIKey of [(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate?
The InChIKey is LOHQSROGMJDMAS-JSHRFDGFSA-N. The full InChI is InChI=1S/C27H35NO7/c1-14(2)12-15(3)24(30)33-16(4)25(31)34-19-8-9-27(32)20-13-17-6-7-18(29)22-21(17)26(27,23(19)35-22)10-11-28(20)5/h6-8,14-16,20,23,29,32H,9-13H2,1-5H3/t15-,16-,20+,23?,26?,27+/m0/s1.
What are the key properties of [(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate?
[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate has a molecular weight of 485.58 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate is sourced from PubChem (CID 129175391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).