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

C27H32N2O4 — CID 91246683

IUPAC(4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](n2cc4c(c2O)CCCC4)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C27H32N2O4/c1-2-12-28-13-11-26-22-16-7-8-20(30)23(22)33-24(26)19(9-10-27(26,32)21(28)14-16)29-15-17-5-3-4-6-18(17)25(29)31/h2,7-8,15,19,21,24,30-32H,1,3-6,9-14H2/t19-,21+,24-,26-,27+/m0/s1
InChIKeyHYHQNXWSMZRXAL-ZENJXJHVSA-N
MW448.56 g/mol
LogP3.36
Rot. Bonds3

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

(4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 91246683) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

Compound Name(4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
PubChem CID91246683
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](n2cc4c(c2O)CCCC4)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C27H32N2O4/c1-2-12-28-13-11-26-22-16-7-8-20(30)23(22)33-24(26)19(9-10-27(26,32)21(28)14-16)29-15-17-5-3-4-6-18(17)25(29)31/h2,7-8,15,19,21,24,30-32H,1,3-6,9-14H2/t19-,21+,24-,26-,27+/m0/s1
InChIKeyHYHQNXWSMZRXAL-ZENJXJHVSA-N
XLogP3.36
TPSA78.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
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
2-[(4R,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]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid
CID 87772607
2-[(4S,4aS,7R,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]-1,1-dioxo-1,2-benzothiazol-3-one
CID 58603865
2-[(4R,4aS,7R,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]-4-fluoro-3H-isoindol-1-one
CID 87773002
2-[(4R,4aS,7R,7aS,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]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid
CID 11635789
2-[(4R,7R,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]-6-fluoro-3H-isoindol-1-one
CID 87772153
(4R,4aS,7R,7aR,12bS)-7-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 46872853
(4R,4aS,7aR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13303884
(4R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 66624200

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The IUPAC name of (4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 91246683) is (4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.
What is the SMILES notation for (4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The canonical SMILES for (4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](n2cc4c(c2O)CCCC4)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of (4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The InChIKey is HYHQNXWSMZRXAL-ZENJXJHVSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-2-12-28-13-11-26-22-16-7-8-20(30)23(22)33-24(26)19(9-10-27(26,32)21(28)14-16)29-15-17-5-3-4-6-18(17)25(29)31/h2,7-8,15,19,21,24,30-32H,1,3-6,9-14H2/t19-,21+,24-,26-,27+/m0/s1.
What are the key properties of (4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
(4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 448.56 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 91246683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).