1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid

C32H35NO11 — CID 129161685

IUPAC1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid
SMILESCC(=O)OC(C)C(=O)O.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)CCC(=O)Oc2ccccc2)=CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C27H27NO7.C5H8O4/c1-28-14-13-26-23-16-7-8-18(29)24(23)35-25(26)19(11-12-27(26,32)20(28)15-16)34-22(31)10-9-21(30)33-17-5-3-2-4-6-17;1-3(5(7)8)9-4(2)6/h2-8,11,20,25,29,32H,9-10,12-15H2,1H3;3H,1-2H3,(H,7,8)/t20-,25+,26+,27-;/m1./s1
InChIKeyVFUFTMQWTBZTOD-OKRPGNDBSA-N
MW609.63 g/mol
LogP2.62
Rot. Bonds7

About 1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid

1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid (PubChem CID 129161685) has the molecular formula C32H35NO11 and a molecular weight of 609.63 g/mol. Its IUPAC name is 1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid.

Molecular Properties

Compound Name1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid
PubChem CID129161685
Molecular FormulaC32H35NO11
Molecular Weight609.63 g/mol
Exact Mass609.22
IUPAC Name1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid
SMILESCC(=O)OC(C)C(=O)O.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)CCC(=O)Oc2ccccc2)=CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C27H27NO7.C5H8O4/c1-28-14-13-26-23-16-7-8-18(29)24(23)35-25(26)19(11-12-27(26,32)20(28)15-16)34-22(31)10-9-21(30)33-17-5-3-2-4-6-17;1-3(5(7)8)9-4(2)6/h2-8,11,20,25,29,32H,9-10,12-15H2,1H3;3H,1-2H3,(H,7,8)/t20-,25+,26+,27-;/m1./s1
InChIKeyVFUFTMQWTBZTOD-OKRPGNDBSA-N
XLogP2.62
TPSA169.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid with MolForge

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Related Compounds

4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid
CID 129161734
(2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid
CID 129200143
[(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
(2S)-2-[(2S)-2-[4-[[(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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
CID 140789242
(2S)-2-[(2S)-2-[4-[[(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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
CID 140789230
[(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
(2R,3R)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid
CID 122682121
(2S)-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-acetyloxy-4-oxobutanoic acid
CID 140789143
(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)-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
(2R,3R)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid
CID 129175292
(2S)-4-[[(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]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 122670643

Frequently Asked Questions

What is the IUPAC name of 1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid?
The IUPAC name of 1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid (CID 129161685) is 1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid.
What is the SMILES notation for 1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid?
The canonical SMILES for 1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid is CC(=O)OC(C)C(=O)O.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)CCC(=O)Oc2ccccc2)=CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of 1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid?
The InChIKey is VFUFTMQWTBZTOD-OKRPGNDBSA-N. The full InChI is InChI=1S/C27H27NO7.C5H8O4/c1-28-14-13-26-23-16-7-8-18(29)24(23)35-25(26)19(11-12-27(26,32)20(28)15-16)34-22(31)10-9-21(30)33-17-5-3-2-4-6-17;1-3(5(7)8)9-4(2)6/h2-8,11,20,25,29,32H,9-10,12-15H2,1H3;3H,1-2H3,(H,7,8)/t20-,25+,26+,27-;/m1./s1.
What are the key properties of 1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid?
1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid has a molecular weight of 609.63 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid is sourced from PubChem (CID 129161685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).