(4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol

C20H25NO4 — CID 118052864

IUPAC(4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
SMILESOc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(C2CCC2)CC[C@]314
InChIInChI=1S/C20H25NO4/c22-13-5-4-11-10-15-20(24)7-6-14(23)18-19(20,16(11)17(13)25-18)8-9-21(15)12-2-1-3-12/h4-5,12,14-15,18,22-24H,1-3,6-10H2/t14-,15+,18-,19-,20+/m0/s1
InChIKeyAZTTXBXWYVUOAJ-SBCNTATESA-N
MW343.42 g/mol
LogP1.46
Rot. Bonds1

About (4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol

(4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol (PubChem CID 118052864) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol.

Molecular Properties

Compound Name(4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
PubChem CID118052864
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
SMILESOc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(C2CCC2)CC[C@]314
InChIInChI=1S/C20H25NO4/c22-13-5-4-11-10-15-20(24)7-6-14(23)18-19(20,16(11)17(13)25-18)8-9-21(15)12-2-1-3-12/h4-5,12,14-15,18,22-24H,1-3,6-10H2/t14-,15+,18-,19-,20+/m0/s1
InChIKeyAZTTXBXWYVUOAJ-SBCNTATESA-N
XLogP1.46
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol with MolForge

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Launch Full Analysis

Related Compounds

(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858
(4S,4aR,7R,7aS,12bR)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 133126394
(4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 171035712
(4R,4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 23581814
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(4R,4aS,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684
(4R,4aS,7S,7aR,12bS)-3-[(2-hydroxycyclobutyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 169441168
(4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 71750907
(4aS,7aR)-7-amino-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 145145877

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol?
The IUPAC name of (4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol (CID 118052864) is (4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol.
What is the SMILES notation for (4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol?
The canonical SMILES for (4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol is Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(C2CCC2)CC[C@]314.
What is the InChIKey of (4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol?
The InChIKey is AZTTXBXWYVUOAJ-SBCNTATESA-N. The full InChI is InChI=1S/C20H25NO4/c22-13-5-4-11-10-15-20(24)7-6-14(23)18-19(20,16(11)17(13)25-18)8-9-21(15)12-2-1-3-12/h4-5,12,14-15,18,22-24H,1-3,6-10H2/t14-,15+,18-,19-,20+/m0/s1.
What are the key properties of (4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol?
(4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol has a molecular weight of 343.42 g/mol, XLogP of 1.46, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol is sourced from PubChem (CID 118052864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).