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

C28H35NO9 — CID 122681706

IUPAC4-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
SMILESCC(=O)O[C@@H](CC(=O)OC1=CC[C@@]2(O)C3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)OC(C)(C)C
InChIInChI=1S/C28H35NO9/c1-15(31)35-19(25(33)38-26(2,3)4)13-21(32)36-18-8-9-28(34)20-12-16-6-7-17(14-30)23-22(16)27(28,24(18)37-23)10-11-29(20)5/h6-8,19-20,24,30,34H,9-14H2,1-5H3/t19-,20?,24-,27-,28+/m0/s1
InChIKeyZPUIBLHWTJSZQN-CACNUFJHSA-N
MW529.59 g/mol
LogP1.66
Rot. Bonds6

About 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

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 (PubChem CID 122681706) has the molecular formula C28H35NO9 and a molecular weight of 529.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID122681706
Molecular FormulaC28H35NO9
Molecular Weight529.59 g/mol
Exact Mass529.23
IUPAC Name4-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
SMILESCC(=O)O[C@@H](CC(=O)OC1=CC[C@@]2(O)C3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)OC(C)(C)C
InChIInChI=1S/C28H35NO9/c1-15(31)35-19(25(33)38-26(2,3)4)13-21(32)36-18-8-9-28(34)20-12-16-6-7-17(14-30)23-22(16)27(28,24(18)37-23)10-11-29(20)5/h6-8,19-20,24,30,34H,9-14H2,1-5H3/t19-,20?,24-,27-,28+/m0/s1
InChIKeyZPUIBLHWTJSZQN-CACNUFJHSA-N
XLogP1.66
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
ditert-butyl (2R)-2-[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]-4-oxobutanoyl]oxybutanedioate
CID 122681732
(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-[(2S)-2-[(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-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
CID 129177020
(2R,3R)-4-[(1S)-3-[[(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]-1-carboxy-3-oxopropoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 129176990
(2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid
CID 122681364
(2R)-2-[(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-hydroxy-4-oxobutanoyl]oxybutanedioic acid
CID 129177019
4-[(2S)-1-[[(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]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid
CID 122681850
(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
(2S)-2-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid
CID 129177148
(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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
CID 161344161
[(2S)-1-[[(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]-1-oxopropan-2-yl] (3R)-3-hydroxybutanoate
CID 129175768

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@@H](CC(=O)OC1=CC[C@@]2(O)C3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is ZPUIBLHWTJSZQN-CACNUFJHSA-N. The full InChI is InChI=1S/C28H35NO9/c1-15(31)35-19(25(33)38-26(2,3)4)13-21(32)36-18-8-9-28(34)20-12-16-6-7-17(14-30)23-22(16)27(28,24(18)37-23)10-11-29(20)5/h6-8,19-20,24,30,34H,9-14H2,1-5H3/t19-,20?,24-,27-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 529.59 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122681706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).