(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

C20H25NO2 — CID 174348720

IUPAC(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
SMILESOc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C20H25NO2/c22-16-7-6-13-10-15-14-2-1-3-17-20(14,18(13)19(16)23-17)8-9-21(15)11-12-4-5-12/h6-7,12,14-15,17,22H,1-5,8-11H2/t14-,15+,17-,20+/m0/s1
InChIKeyKENJAUXKESSCRC-NVALYEJGSA-N
MW311.43 g/mol
LogP3.23
Rot. Bonds2

About (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

(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 (PubChem CID 174348720) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174348720
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(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
SMILESOc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C20H25NO2/c22-16-7-6-13-10-15-14-2-1-3-17-20(14,18(13)19(16)23-17)8-9-21(15)11-12-4-5-12/h6-7,12,14-15,17,22H,1-5,8-11H2/t14-,15+,17-,20+/m0/s1
InChIKeyKENJAUXKESSCRC-NVALYEJGSA-N
XLogP3.23
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(4R,4aR,7aS,12bR)-3-(furan-3-ylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 98474902
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
(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
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
CID 42623406
(4R,4aR,7R,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 54312310
2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid
CID 87618963
(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
(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
(E)-N-[(4S,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 59934018

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Oc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (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?
The InChIKey is KENJAUXKESSCRC-NVALYEJGSA-N. The full InChI is InChI=1S/C20H25NO2/c22-16-7-6-13-10-15-14-2-1-3-17-20(14,18(13)19(16)23-17)8-9-21(15)11-12-4-5-12/h6-7,12,14-15,17,22H,1-5,8-11H2/t14-,15+,17-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 311.43 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174348720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).