3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

C20H21NO3 — CID 123743961

IUPAC3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(CC2=CC2)CCC341
InChIInChI=1S/C20H21NO3/c22-15-5-3-12-9-14-13-4-6-16(23)19-20(13,17(12)18(15)24-19)7-8-21(14)10-11-1-2-11/h1,3-6,13-14,16,19,22-23H,2,7-10H2
InChIKeyFCXJEMNEDCQUQR-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.90
Rot. Bonds2

About 3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (PubChem CID 123743961) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

Molecular Properties

Compound Name3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
PubChem CID123743961
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(CC2=CC2)CCC341
InChIInChI=1S/C20H21NO3/c22-15-5-3-12-9-14-13-4-6-16(23)19-20(13,17(12)18(15)24-19)7-8-21(14)10-11-1-2-11/h1,3-6,13-14,16,19,22-23H,2,7-10H2
InChIKeyFCXJEMNEDCQUQR-UHFFFAOYSA-N
XLogP1.90
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol with MolForge

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Related Compounds

(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
(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
(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
(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde
CID 22810742
(4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10618463
(4R,4aR,7S,7aR,12bS)-3-[(2S)-butan-2-yl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 90679041
methyl (4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
CID 46782151
(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;prop-2-enoic acid
CID 157387761
(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;2-hydroxypropanoic acid
CID 25032502
[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-3-diphenylsulfonio-2-(diphenylsulfoniomethyl)propyl]-diphenylsulfanium
CID 172715474

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The IUPAC name of 3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (CID 123743961) is 3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.
What is the SMILES notation for 3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The canonical SMILES for 3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is Oc1ccc2c3c1OC1C(O)C=CC4C(C2)N(CC2=CC2)CCC341.
What is the InChIKey of 3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The InChIKey is FCXJEMNEDCQUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-15-5-3-12-9-14-13-4-6-16(23)19-20(13,17(12)18(15)24-19)7-8-21(14)10-11-1-2-11/h1,3-6,13-14,16,19,22-23H,2,7-10H2.
What are the key properties of 3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol has a molecular weight of 323.39 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is sourced from PubChem (CID 123743961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).