S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate

C19H21NO4S — CID 20834257

IUPACS-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate
SMILESCC(=O)S[C@]1(O)C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C19H21NO4S/c1-10(21)25-19(23)6-5-12-13-9-11-3-4-14(22)16-15(11)18(12,17(19)24-16)7-8-20(13)2/h3-6,12-13,17,22-23H,7-9H2,1-2H3/t12-,13+,17+,18-,19+/m0/s1
InChIKeyLUOINDQGEBCEKL-GKZIKETMSA-N
MW359.45 g/mol
LogP1.81
Rot. Bonds1

About S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate

S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate (PubChem CID 20834257) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate.

Molecular Properties

Compound NameS-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate
PubChem CID20834257
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC NameS-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate
SMILESCC(=O)S[C@]1(O)C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C19H21NO4S/c1-10(21)25-19(23)6-5-12-13-9-11-3-4-14(22)16-15(11)18(12,17(19)24-16)7-8-20(13)2/h3-6,12-13,17,22-23H,7-9H2,1-2H3/t12-,13+,17+,18-,19+/m0/s1
InChIKeyLUOINDQGEBCEKL-GKZIKETMSA-N
XLogP1.81
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate with MolForge

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Related Compounds

N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 69314281
(7S)-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 147981626
(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
1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone
CID 150327934
(4R,4aR,7S,7aR,12bS)-7-ethyl-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 152687205
(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)-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
(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid
CID 131884488
(4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 162098187

Frequently Asked Questions

What is the IUPAC name of S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate?
The IUPAC name of S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate (CID 20834257) is S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate.
What is the SMILES notation for S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate?
The canonical SMILES for S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate is CC(=O)S[C@]1(O)C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate?
The InChIKey is LUOINDQGEBCEKL-GKZIKETMSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-10(21)25-19(23)6-5-12-13-9-11-3-4-14(22)16-15(11)18(12,17(19)24-16)7-8-20(13)2/h3-6,12-13,17,22-23H,7-9H2,1-2H3/t12-,13+,17+,18-,19+/m0/s1.
What are the key properties of S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate?
S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate has a molecular weight of 359.45 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate is sourced from PubChem (CID 20834257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).