(4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

C22H29NO2 — CID 162098187

IUPAC(4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCCCCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(C)(C)C=CC3[C@@H]1C5
InChIInChI=1S/C22H29NO2/c1-4-5-11-23-12-10-22-15-8-9-21(2,3)20(22)25-19-17(24)7-6-14(18(19)22)13-16(15)23/h6-9,15-16,20,24H,4-5,10-13H2,1-3H3/t15?,16-,20+,22+/m0/s1
InChIKeyFSVXIEFZAXXZGF-SKIZLPJYSA-N
MW339.48 g/mol
LogP4.03
Rot. Bonds3

About (4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

(4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (PubChem CID 162098187) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

Molecular Properties

Compound Name(4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
PubChem CID162098187
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCCCCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(C)(C)C=CC3[C@@H]1C5
InChIInChI=1S/C22H29NO2/c1-4-5-11-23-12-10-22-15-8-9-21(2,3)20(22)25-19-17(24)7-6-14(18(19)22)13-16(15)23/h6-9,15-16,20,24H,4-5,10-13H2,1-3H3/t15?,16-,20+,22+/m0/s1
InChIKeyFSVXIEFZAXXZGF-SKIZLPJYSA-N
XLogP4.03
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol with MolForge

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Launch Full Analysis

Related Compounds

S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate
CID 20834257
(4R,4aR,7S,7aR,12bS)-7-ethyl-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 152687205
(7S)-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 147981626
(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
7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134926681
N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 69314281
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123743961
(4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 57073741
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889

Frequently Asked Questions

What is the IUPAC name of (4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The IUPAC name of (4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (CID 162098187) is (4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.
What is the SMILES notation for (4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The canonical SMILES for (4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is CCCCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(C)(C)C=CC3[C@@H]1C5.
What is the InChIKey of (4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The InChIKey is FSVXIEFZAXXZGF-SKIZLPJYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-4-5-11-23-12-10-22-15-8-9-21(2,3)20(22)25-19-17(24)7-6-14(18(19)22)13-16(15)23/h6-9,15-16,20,24H,4-5,10-13H2,1-3H3/t15?,16-,20+,22+/m0/s1.
What are the key properties of (4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
(4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol has a molecular weight of 339.48 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is sourced from PubChem (CID 162098187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).