(4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

C21H26NO4+ — CID 140619545

IUPAC(4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESCC(C1CC1)[NH+]1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C21H25NO4/c1-11(12-2-3-12)22-9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,11-12,16,19,23,25H,2-3,6-10H2,1H3/p+1/t11?,16-,19?,20+,21-/m1/s1
InChIKeySPDQENVFAARKAX-RDRLIQSESA-O
MW356.44 g/mol
LogP0.50
Rot. Bonds2

About (4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

(4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (PubChem CID 140619545) has the molecular formula C21H26NO4+ and a molecular weight of 356.44 g/mol. Its IUPAC name is (4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.

Molecular Properties

Compound Name(4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
PubChem CID140619545
Molecular FormulaC21H26NO4+
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name(4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESCC(C1CC1)[NH+]1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C21H25NO4/c1-11(12-2-3-12)22-9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,11-12,16,19,23,25H,2-3,6-10H2,1H3/p+1/t11?,16-,19?,20+,21-/m1/s1
InChIKeySPDQENVFAARKAX-RDRLIQSESA-O
XLogP0.50
TPSA71.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one with MolForge

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Launch Full Analysis

Related Compounds

3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 53395210
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5497189
(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 25123782
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 68958135
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
(3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 123925993
(4R,12R,16S)-9,16-dihydroxy-3-methyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
CID 129172833
(1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 118245189
(3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide
CID 169423967
(3R,4R,4aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917268
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The IUPAC name of (4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (CID 140619545) is (4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.
What is the SMILES notation for (4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The canonical SMILES for (4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is CC(C1CC1)[NH+]1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of (4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The InChIKey is SPDQENVFAARKAX-RDRLIQSESA-O. The full InChI is InChI=1S/C21H25NO4/c1-11(12-2-3-12)22-9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,11-12,16,19,23,25H,2-3,6-10H2,1H3/p+1/t11?,16-,19?,20+,21-/m1/s1.
What are the key properties of (4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
(4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one has a molecular weight of 356.44 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,12bS)-3-(1-cyclopropylethyl)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is sourced from PubChem (CID 140619545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).