(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C20H22FNO6S — CID 130202181

IUPAC(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESO=C1CC[C@@]2(O)[C@H]3Cc4ccc(OS(=O)(=O)F)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C20H22FNO6S/c21-29(25,26)28-14-4-3-12-9-15-20(24)6-5-13(23)18-19(20,16(12)17(14)27-18)7-8-22(15)10-11-1-2-11/h3-4,11,15,18,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
InChIKeyXQYWURXGZCEDPS-XFWGSAIBSA-N
MW423.46 g/mol
LogP1.41
Rot. Bonds4

About (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 130202181) has the molecular formula C20H22FNO6S and a molecular weight of 423.46 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID130202181
Molecular FormulaC20H22FNO6S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESO=C1CC[C@@]2(O)[C@H]3Cc4ccc(OS(=O)(=O)F)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C20H22FNO6S/c21-29(25,26)28-14-4-3-12-9-15-20(24)6-5-13(23)18-19(20,16(12)17(14)27-18)7-8-22(15)10-11-1-2-11/h3-4,11,15,18,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
InChIKeyXQYWURXGZCEDPS-XFWGSAIBSA-N
XLogP1.41
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 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

bis[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] carbonate
CID 10078491
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;sulfuric acid
CID 175081550
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(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
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 10021946
(4aS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59129729
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
CID 112756119
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N,N-dimethylcarbamate
CID 53477123
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-methylpropanoate
CID 53477006
(12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-olate
CID 59885221
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tert-butyl carbonate
CID 53477124

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 130202181) is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is O=C1CC[C@@]2(O)[C@H]3Cc4ccc(OS(=O)(=O)F)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is XQYWURXGZCEDPS-XFWGSAIBSA-N. The full InChI is InChI=1S/C20H22FNO6S/c21-29(25,26)28-14-4-3-12-9-15-20(24)6-5-13(23)18-19(20,16(12)17(14)27-18)7-8-22(15)10-11-1-2-11/h3-4,11,15,18,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 423.46 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 130202181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).