methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate

C18H21NO8S — CID 23731094

IUPACmethyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate
SMILESCOC(=O)CS[C@H]1c2cc(OC)c(OC)cc2[C@@H](C(=O)OC)N2C(=O)OC[C@H]12
InChIInChI=1S/C18H21NO8S/c1-23-12-5-9-10(6-13(12)24-2)16(28-8-14(20)25-3)11-7-27-18(22)19(11)15(9)17(21)26-4/h5-6,11,15-16H,7-8H2,1-4H3/t11-,15+,16+/m1/s1
InChIKeyAMWZMPJGNGOXJT-RLCCDNCMSA-N
MW411.43 g/mol
LogP1.70
Rot. Bonds6

About methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate

methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate (PubChem CID 23731094) has the molecular formula C18H21NO8S and a molecular weight of 411.43 g/mol. Its IUPAC name is methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate
PubChem CID23731094
Molecular FormulaC18H21NO8S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Namemethyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate
SMILESCOC(=O)CS[C@H]1c2cc(OC)c(OC)cc2[C@@H](C(=O)OC)N2C(=O)OC[C@H]12
InChIInChI=1S/C18H21NO8S/c1-23-12-5-9-10(6-13(12)24-2)16(28-8-14(20)25-3)11-7-27-18(22)19(11)15(9)17(21)26-4/h5-6,11,15-16H,7-8H2,1-4H3/t11-,15+,16+/m1/s1
InChIKeyAMWZMPJGNGOXJT-RLCCDNCMSA-N
XLogP1.70
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate?
The IUPAC name of methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate (CID 23731094) is methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate.
What is the SMILES notation for methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate?
The canonical SMILES for methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate is COC(=O)CS[C@H]1c2cc(OC)c(OC)cc2[C@@H](C(=O)OC)N2C(=O)OC[C@H]12.
What is the InChIKey of methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate?
The InChIKey is AMWZMPJGNGOXJT-RLCCDNCMSA-N. The full InChI is InChI=1S/C18H21NO8S/c1-23-12-5-9-10(6-13(12)24-2)16(28-8-14(20)25-3)11-7-27-18(22)19(11)15(9)17(21)26-4/h5-6,11,15-16H,7-8H2,1-4H3/t11-,15+,16+/m1/s1.
What are the key properties of methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate?
methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate is sourced from PubChem (CID 23731094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).