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

C20H25NO3 — CID 24782603

IUPAC(4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@@]3(C)C1C5
InChIInChI=1S/C20H25NO3/c1-3-9-21-10-8-20-16-12-4-5-13(22)17(16)24-18(20)14(23)6-7-19(20,2)15(21)11-12/h3-5,14-15,18,22-23H,1,6-11H2,2H3/t14-,15?,18+,19+,20+/m1/s1
InChIKeyQXCXPMIOVBGNNX-QJAWZAPVSA-N
MW327.42 g/mol
LogP2.37
Rot. Bonds2

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

(4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (PubChem CID 24782603) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

Molecular Properties

Compound Name(4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
PubChem CID24782603
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@@]3(C)C1C5
InChIInChI=1S/C20H25NO3/c1-3-9-21-10-8-20-16-12-4-5-13(22)17(16)24-18(20)14(23)6-7-19(20,2)15(21)11-12/h3-5,14-15,18,22-23H,1,6-11H2,2H3/t14-,15?,18+,19+,20+/m1/s1
InChIKeyQXCXPMIOVBGNNX-QJAWZAPVSA-N
XLogP2.37
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(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-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
(4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782355
1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one
CID 123679246
N-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]formamide
CID 88947671
(1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol
CID 88982990
(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
(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
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide
CID 57241413
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 10156753

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The IUPAC name of (4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (CID 24782603) is (4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.
What is the SMILES notation for (4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The canonical SMILES for (4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@@]3(C)C1C5.
What is the InChIKey of (4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The InChIKey is QXCXPMIOVBGNNX-QJAWZAPVSA-N. The full InChI is InChI=1S/C20H25NO3/c1-3-9-21-10-8-20-16-12-4-5-13(22)17(16)24-18(20)14(23)6-7-19(20,2)15(21)11-12/h3-5,14-15,18,22-23H,1,6-11H2,2H3/t14-,15?,18+,19+,20+/m1/s1.
What are the key properties of (4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
(4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol has a molecular weight of 327.42 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is sourced from PubChem (CID 24782603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).