3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

C21H28N2O9S — CID 20594304

IUPAC3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@H](COS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC[C@H]2CN1C(=O)OC
InChIInChI=1S/C21H28N2O9S/c1-3-31-20(24)19-11-16-10-14(4-5-15(16)12-22(19)21(25)30-2)13-32-33(28,29)18-8-6-17(7-9-18)23(26)27/h6-9,14-16,19H,3-5,10-13H2,1-2H3/t14-,15-,16+,19-/m0/s1
InChIKeyBDPYMOHVHZYOMR-GGXPGOJBSA-N
MW484.53 g/mol
LogP2.74
Rot. Bonds7

About 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 20594304) has the molecular formula C21H28N2O9S and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID20594304
Molecular FormulaC21H28N2O9S
Molecular Weight484.53 g/mol
Exact Mass484.15
IUPAC Name3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@H](COS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC[C@H]2CN1C(=O)OC
InChIInChI=1S/C21H28N2O9S/c1-3-31-20(24)19-11-16-10-14(4-5-15(16)12-22(19)21(25)30-2)13-32-33(28,29)18-8-6-17(7-9-18)23(26)27/h6-9,14-16,19H,3-5,10-13H2,1-2H3/t14-,15-,16+,19-/m0/s1
InChIKeyBDPYMOHVHZYOMR-GGXPGOJBSA-N
XLogP2.74
TPSA142.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 20594304) is 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)[C@@H]1C[C@H]2C[C@@H](COS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC[C@H]2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is BDPYMOHVHZYOMR-GGXPGOJBSA-N. The full InChI is InChI=1S/C21H28N2O9S/c1-3-31-20(24)19-11-16-10-14(4-5-15(16)12-22(19)21(25)30-2)13-32-33(28,29)18-8-6-17(7-9-18)23(26)27/h6-9,14-16,19H,3-5,10-13H2,1-2H3/t14-,15-,16+,19-/m0/s1.
What are the key properties of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 484.53 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 20594304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).