4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid

C22H27NO6 — CID 71181554

IUPAC4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid
SMILESCC(=O)O[C@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3CCCC(=O)O)[C@H]1O5
InChIInChI=1S/C22H27NO6/c1-12(24)28-17-7-5-14-15-11-13-4-6-16(25)20-19(13)22(14,21(17)29-20)8-10-23(15)9-2-3-18(26)27/h4,6,14-15,17,21,25H,2-3,5,7-11H2,1H3,(H,26,27)/t14?,15?,17-,21-,22?/m0/s1
InChIKeyRLZPXWDEKFSLKG-BQGPWBQPSA-N
MW401.46 g/mol
LogP2.23
Rot. Bonds5

About 4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid

4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid (PubChem CID 71181554) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid
PubChem CID71181554
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid
SMILESCC(=O)O[C@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3CCCC(=O)O)[C@H]1O5
InChIInChI=1S/C22H27NO6/c1-12(24)28-17-7-5-14-15-11-13-4-6-16(25)20-19(13)22(14,21(17)29-20)8-10-23(15)9-2-3-18(26)27/h4,6,14-15,17,21,25H,2-3,5,7-11H2,1H3,(H,26,27)/t14?,15?,17-,21-,22?/m0/s1
InChIKeyRLZPXWDEKFSLKG-BQGPWBQPSA-N
XLogP2.23
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid with MolForge

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Related Compounds

4-[(4R,4aR,7S,7aR,12bS)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid
CID 24775354
[(4S,4aS,7aS,12bR)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 58111562
4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid
CID 157498719
(4R,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799
ethyl 3-[[(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
CID 67605312
ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
CID 67605311
3-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
CID 56994575
(4S,4aS,7S,7aS,12bR)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 154193357
[2-[[(4R,4aR,7R,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57092086
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
(4R,4aR,7R,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 54312310
(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carbaldehyde
CID 174493178

Frequently Asked Questions

What is the IUPAC name of 4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid?
The IUPAC name of 4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid (CID 71181554) is 4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid?
The canonical SMILES for 4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid is CC(=O)O[C@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3CCCC(=O)O)[C@H]1O5.
What is the InChIKey of 4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid?
The InChIKey is RLZPXWDEKFSLKG-BQGPWBQPSA-N. The full InChI is InChI=1S/C22H27NO6/c1-12(24)28-17-7-5-14-15-11-13-4-6-16(25)20-19(13)22(14,21(17)29-20)8-10-23(15)9-2-3-18(26)27/h4,6,14-15,17,21,25H,2-3,5,7-11H2,1H3,(H,26,27)/t14?,15?,17-,21-,22?/m0/s1.
What are the key properties of 4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid?
4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid has a molecular weight of 401.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid is sourced from PubChem (CID 71181554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).