1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone

C23H29NO4 — CID 118930252

IUPAC1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone
SMILESC=C[C@]12C[C@H](C(C)=O)[C@@](C)(OC)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C23H29NO4/c1-6-22-12-15(13(2)25)21(3,27-5)20-23(22)9-10-24(4)17(22)11-14-7-8-16(26)19(28-20)18(14)23/h6-8,15,17,20,26H,1,9-12H2,2-5H3/t15-,17-,20+,21-,22-,23+/m1/s1
InChIKeyMSAOJKLULXXIMH-AJGAXXJYSA-N
MW383.49 g/mol
LogP2.84
Rot. Bonds3

About 1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone

1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone (PubChem CID 118930252) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone
PubChem CID118930252
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone
SMILESC=C[C@]12C[C@H](C(C)=O)[C@@](C)(OC)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C23H29NO4/c1-6-22-12-15(13(2)25)21(3,27-5)20-23(22)9-10-24(4)17(22)11-14-7-8-16(26)19(28-20)18(14)23/h6-8,15,17,20,26H,1,9-12H2,2-5H3/t15-,17-,20+,21-,22-,23+/m1/s1
InChIKeyMSAOJKLULXXIMH-AJGAXXJYSA-N
XLogP2.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(15S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone
CID 71175907
1-[(1S,2S,6R,14R,15R,16S)-11,15-dihydroxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone
CID 155083967
(1R,2S,6R,14R,15R,16R)-11,15-dihydroxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid
CID 124902177
1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium
CID 157134281
1-[(2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 129023747
1-[(1S,2S,6R,14S,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 98475102
1-[(1R,2S,6R,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 13324122
1-[(1R,2S,6R,14R,15R,16S)-11-(hydroxymethyl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 153302331
(2R,6R,14S,15R,16R)-16-(2-hydroxypropan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 162652544
(1R,2S,6R,14S,15R,19R)-15-methoxy-19-[(1S)-1-methoxyethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 10809997
16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 59866305
(1R,2S,6R,14R,19R)-19-(2-hydroxy-3-methylbutan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 118100419

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone?
The IUPAC name of 1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone (CID 118930252) is 1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone.
What is the SMILES notation for 1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone?
The canonical SMILES for 1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone is C=C[C@]12C[C@H](C(C)=O)[C@@](C)(OC)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5.
What is the InChIKey of 1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone?
The InChIKey is MSAOJKLULXXIMH-AJGAXXJYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-6-22-12-15(13(2)25)21(3,27-5)20-23(22)9-10-24(4)17(22)11-14-7-8-16(26)19(28-20)18(14)23/h6-8,15,17,20,26H,1,9-12H2,2-5H3/t15-,17-,20+,21-,22-,23+/m1/s1.
What are the key properties of 1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone?
1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone has a molecular weight of 383.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone is sourced from PubChem (CID 118930252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).