1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate

C39H43NO7 — CID 87958440

IUPAC1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
SMILESC/C=C(C(=C/C)/c1ccc(OC(C)=O)cc1)\c1ccc(O)cc1.CC(=O)C1(O)CC=C2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5OC1=C2[C@]45CCN3C
InChIInChI=1S/C20H20O3.C19H23NO4/c1-4-19(15-6-10-17(22)11-7-15)20(5-2)16-8-12-18(13-9-16)23-14(3)21;1-10(21)19(23)6-5-11-9-13-12-3-4-14(22)16-18(12,7-8-20(13)2)15(11)17(19)24-16/h4-13,22H,1-3H3;3-5,12-14,16,22-23H,6-9H2,1-2H3/b19-4+,20-5+;/t;12-,13+,14-,16-,18-,19?/m.0/s1
InChIKeyXGHVEQRVMLMUBY-WSECAVMVSA-N
MW637.77 g/mol
LogP5.75
Rot. Bonds5

About 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate

1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate (PubChem CID 87958440) has the molecular formula C39H43NO7 and a molecular weight of 637.77 g/mol. Its IUPAC name is 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate.

Molecular Properties

Compound Name1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
PubChem CID87958440
Molecular FormulaC39H43NO7
Molecular Weight637.77 g/mol
Exact Mass637.30
IUPAC Name1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
SMILESC/C=C(C(=C/C)/c1ccc(OC(C)=O)cc1)\c1ccc(O)cc1.CC(=O)C1(O)CC=C2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5OC1=C2[C@]45CCN3C
InChIInChI=1S/C20H20O3.C19H23NO4/c1-4-19(15-6-10-17(22)11-7-15)20(5-2)16-8-12-18(13-9-16)23-14(3)21;1-10(21)19(23)6-5-11-9-13-12-3-4-14(22)16-18(12,7-8-20(13)2)15(11)17(19)24-16/h4-13,22H,1-3H3;3-5,12-14,16,22-23H,6-9H2,1-2H3/b19-4+,20-5+;/t;12-,13+,14-,16-,18-,19?/m.0/s1
InChIKeyXGHVEQRVMLMUBY-WSECAVMVSA-N
XLogP5.75
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate?
The IUPAC name of 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate (CID 87958440) is 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate.
What is the SMILES notation for 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate?
The canonical SMILES for 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate is C/C=C(C(=C/C)/c1ccc(OC(C)=O)cc1)\c1ccc(O)cc1.CC(=O)C1(O)CC=C2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5OC1=C2[C@]45CCN3C.
What is the InChIKey of 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate?
The InChIKey is XGHVEQRVMLMUBY-WSECAVMVSA-N. The full InChI is InChI=1S/C20H20O3.C19H23NO4/c1-4-19(15-6-10-17(22)11-7-15)20(5-2)16-8-12-18(13-9-16)23-14(3)21;1-10(21)19(23)6-5-11-9-13-12-3-4-14(22)16-18(12,7-8-20(13)2)15(11)17(19)24-16/h4-13,22H,1-3H3;3-5,12-14,16,22-23H,6-9H2,1-2H3/b19-4+,20-5+;/t;12-,13+,14-,16-,18-,19?/m.0/s1.
What are the key properties of 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate?
1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate has a molecular weight of 637.77 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate is sourced from PubChem (CID 87958440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).