5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate

C25H29NO7 — CID 20638298

IUPAC5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate
SMILESCOC(=O)CCCC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C25H29NO7/c1-14(27)31-18-9-7-15-13-17-16-8-10-19(32-21(29)6-4-5-20(28)30-3)24-25(16,11-12-26(17)2)22(15)23(18)33-24/h7-10,16-17,19,24H,4-6,11-13H2,1-3H3/t16-,17+,19-,24-,25-/m0/s1
InChIKeyFLXJWFYMCDKRQG-OAQLGNTPSA-N
MW455.51 g/mol
LogP2.31
Rot. Bonds6

About 5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate

5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate (PubChem CID 20638298) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate.

Molecular Properties

Compound Name5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate
PubChem CID20638298
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate
SMILESCOC(=O)CCCC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C25H29NO7/c1-14(27)31-18-9-7-15-13-17-16-8-10-19(32-21(29)6-4-5-20(28)30-3)24-25(16,11-12-26(17)2)22(15)23(18)33-24/h7-10,16-17,19,24H,4-6,11-13H2,1-3H3/t16-,17+,19-,24-,25-/m0/s1
InChIKeyFLXJWFYMCDKRQG-OAQLGNTPSA-N
XLogP2.31
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate?
The IUPAC name of 5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate (CID 20638298) is 5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate.
What is the SMILES notation for 5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate?
The canonical SMILES for 5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate is COC(=O)CCCC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of 5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate?
The InChIKey is FLXJWFYMCDKRQG-OAQLGNTPSA-N. The full InChI is InChI=1S/C25H29NO7/c1-14(27)31-18-9-7-15-13-17-16-8-10-19(32-21(29)6-4-5-20(28)30-3)24-25(16,11-12-26(17)2)22(15)23(18)33-24/h7-10,16-17,19,24H,4-6,11-13H2,1-3H3/t16-,17+,19-,24-,25-/m0/s1.
What are the key properties of 5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate?
5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate has a molecular weight of 455.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate is sourced from PubChem (CID 20638298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).