(7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol

C30H37NO4 — CID 144507569

IUPAC(7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol
SMILESCOC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5.Cc1cc(C)cc(CO)c1
InChIInChI=1S/C21H25NO3.C9H12O/c1-24-17-7-5-14-15-10-13-4-6-16(23)19-18(13)21(14,20(17)25-19)8-9-22(15)11-12-2-3-12;1-7-3-8(2)5-9(4-7)6-10/h4-7,12,14-15,17,20,23H,2-3,8-11H2,1H3;3-5,10H,6H2,1-2H3/t14?,15?,17?,20-,21?;/m0./s1
InChIKeyXTADLDZWXZGNCX-MNJVICSYSA-N
MW475.63 g/mol
LogP4.43
Rot. Bonds4

About (7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol

(7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol (PubChem CID 144507569) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is (7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol.

Molecular Properties

Compound Name(7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol
PubChem CID144507569
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name(7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol
SMILESCOC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5.Cc1cc(C)cc(CO)c1
InChIInChI=1S/C21H25NO3.C9H12O/c1-24-17-7-5-14-15-10-13-4-6-16(23)19-18(13)21(14,20(17)25-19)8-9-22(15)11-12-2-3-12;1-7-3-8(2)5-9(4-7)6-10/h4-7,12,14-15,17,20,23H,2-3,8-11H2,1H3;3-5,10H,6H2,1-2H3/t14?,15?,17?,20-,21?;/m0./s1
InChIKeyXTADLDZWXZGNCX-MNJVICSYSA-N
XLogP4.43
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101338271
7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134926681
7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 89027289
(4S,4aS,7R,7aS,12bR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134849194
(4aR,7S,7aR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 90160032
(4R,4aR,7S,7aR,12bS)-3-(3-methylbut-2-enyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 15102404
[(4S,12bS)-9-hydroxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 126968991
[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate
CID 11703761
3-(cyclopropylmethyl)-9-hydroxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 14698178
(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-6,6-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46877679
(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 174348720
3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123743961

Frequently Asked Questions

What is the IUPAC name of (7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol?
The IUPAC name of (7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol (CID 144507569) is (7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol.
What is the SMILES notation for (7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol?
The canonical SMILES for (7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol is COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5.Cc1cc(C)cc(CO)c1.
What is the InChIKey of (7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol?
The InChIKey is XTADLDZWXZGNCX-MNJVICSYSA-N. The full InChI is InChI=1S/C21H25NO3.C9H12O/c1-24-17-7-5-14-15-10-13-4-6-16(23)19-18(13)21(14,20(17)25-19)8-9-22(15)11-12-2-3-12;1-7-3-8(2)5-9(4-7)6-10/h4-7,12,14-15,17,20,23H,2-3,8-11H2,1H3;3-5,10H,6H2,1-2H3/t14?,15?,17?,20-,21?;/m0./s1.
What are the key properties of (7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol?
(7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol has a molecular weight of 475.63 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol is sourced from PubChem (CID 144507569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).