(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C24H27NO2 — CID 20833992

IUPAC(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCN1CC[C@]23c4c5ccc(OCc6ccccc6)c4OC2CCC[C@H]3[C@H]1C5
InChIInChI=1S/C24H27NO2/c1-25-13-12-24-18-8-5-9-21(24)27-23-20(26-15-16-6-3-2-4-7-16)11-10-17(22(23)24)14-19(18)25/h2-4,6-7,10-11,18-19,21H,5,8-9,12-15H2,1H3/t18-,19+,21?,24+/m0/s1
InChIKeyRLNXZCRXJHNVQY-GDHBDLSCSA-N
MW361.49 g/mol
LogP4.32
Rot. Bonds3

About (4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 20833992) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID20833992
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCN1CC[C@]23c4c5ccc(OCc6ccccc6)c4OC2CCC[C@H]3[C@H]1C5
InChIInChI=1S/C24H27NO2/c1-25-13-12-24-18-8-5-9-21(24)27-23-20(26-15-16-6-3-2-4-7-16)11-10-17(22(23)24)14-19(18)25/h2-4,6-7,10-11,18-19,21H,5,8-9,12-15H2,1H3/t18-,19+,21?,24+/m0/s1
InChIKeyRLNXZCRXJHNVQY-GDHBDLSCSA-N
XLogP4.32
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Related Compounds

N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 69314306
(4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 169437794
(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134526209
acetylene;(6R,7aR)-7-methoxy-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonitrile
CID 144657628
(4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;propanoic acid
CID 175409669
1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone
CID 123394965
ethane;9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 161490309
(4R,4aR,7S,7aR,12bS)-9-(2-aminoethoxy)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 67853950
(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 24840160
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 20833992) is (4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is CN1CC[C@]23c4c5ccc(OCc6ccccc6)c4OC2CCC[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is RLNXZCRXJHNVQY-GDHBDLSCSA-N. The full InChI is InChI=1S/C24H27NO2/c1-25-13-12-24-18-8-5-9-21(24)27-23-20(26-15-16-6-3-2-4-7-16)11-10-17(22(23)24)14-19(18)25/h2-4,6-7,10-11,18-19,21H,5,8-9,12-15H2,1H3/t18-,19+,21?,24+/m0/s1.
What are the key properties of (4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 361.49 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 20833992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).