(4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C25H27NO4 — CID 10453946

IUPAC(4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCO[C@@]12CCC(=O)[C@]3(Cc4ccccc4)Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIInChI=1S/C25H27NO4/c1-26-13-12-23-21-17-8-9-18(27)22(21)30-25(23,15-16-6-4-3-5-7-16)20(28)10-11-24(23,29-2)19(26)14-17/h3-9,19,27H,10-15H2,1-2H3/t19?,23-,24-,25+/m1/s1
InChIKeyJCKMYSQDFKTPEY-JTTSTCFZSA-N
MW405.49 g/mol
LogP3.01
Rot. Bonds3

About (4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 10453946) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID10453946
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCO[C@@]12CCC(=O)[C@]3(Cc4ccccc4)Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIInChI=1S/C25H27NO4/c1-26-13-12-23-21-17-8-9-18(27)22(21)30-25(23,15-16-6-4-3-5-7-16)20(28)10-11-24(23,29-2)19(26)14-17/h3-9,19,27H,10-15H2,1-2H3/t19?,23-,24-,25+/m1/s1
InChIKeyJCKMYSQDFKTPEY-JTTSTCFZSA-N
XLogP3.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Launch Full Analysis

Related Compounds

(4R,4aS,12bR)-9-hydroxy-3,7a-dimethyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 68541581
(4R,4aS,7aR,12bR)-9-hydroxy-3,7a-dimethyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 68541575
(4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 86600283
(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 11773726
(4R,4aS,7aR,12bR)-3-ethyl-9-hydroxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68541182
(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(2-methylpropan-2-yl)oxy]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 129012978
(2S)-2-[[(4aS,7S,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid
CID 10127746
(2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid
CID 10288589
(4R,4aS,12bS)-4a-butoxy-9-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68539314
(E)-1-[(1S,2S,9R,17S)-12-hydroxy-2-methoxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one
CID 25056220
(1S,2R,5R,6S,10S,18S)-13-hydroxy-5-methoxy-19-methyl-8,11-dioxa-19-azaheptacyclo[10.9.1.12,6.01,10.02,18.05,10.016,22]tricosa-3,12,14,16(22)-tetraen-7-one
CID 98105688
(1S,10S)-3-hydroxy-4-methoxy-17-methyl-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 22489683

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 10453946) is (4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CO[C@@]12CCC(=O)[C@]3(Cc4ccccc4)Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5.
What is the InChIKey of (4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is JCKMYSQDFKTPEY-JTTSTCFZSA-N. The full InChI is InChI=1S/C25H27NO4/c1-26-13-12-23-21-17-8-9-18(27)22(21)30-25(23,15-16-6-4-3-5-7-16)20(28)10-11-24(23,29-2)19(26)14-17/h3-9,19,27H,10-15H2,1-2H3/t19?,23-,24-,25+/m1/s1.
What are the key properties of (4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 405.49 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 10453946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).