methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate

C20H21NO4S2 — CID 58253511

IUPACmethyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate
SMILES[C-]#[N+]C1(CC(C)C)c2cc(COC=O)sc2CCc2sc(C(=O)OC)cc21
InChIInChI=1S/C20H21NO4S2/c1-12(2)9-20(21-3)14-7-13(10-25-11-22)26-16(14)5-6-17-15(20)8-18(27-17)19(23)24-4/h7-8,11-12H,5-6,9-10H2,1-2,4H3
InChIKeyPJLZTTNDSJAHMQ-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.58
Rot. Bonds6

About methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate

methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate (PubChem CID 58253511) has the molecular formula C20H21NO4S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate.

Molecular Properties

Compound Namemethyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate
PubChem CID58253511
Molecular FormulaC20H21NO4S2
Molecular Weight403.53 g/mol
Exact Mass403.09
IUPAC Namemethyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate
SMILES[C-]#[N+]C1(CC(C)C)c2cc(COC=O)sc2CCc2sc(C(=O)OC)cc21
InChIInChI=1S/C20H21NO4S2/c1-12(2)9-20(21-3)14-7-13(10-25-11-22)26-16(14)5-6-17-15(20)8-18(27-17)19(23)24-4/h7-8,11-12H,5-6,9-10H2,1-2,4H3
InChIKeyPJLZTTNDSJAHMQ-UHFFFAOYSA-N
XLogP4.58
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate?
The IUPAC name of methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate (CID 58253511) is methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate.
What is the SMILES notation for methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate?
The canonical SMILES for methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate is [C-]#[N+]C1(CC(C)C)c2cc(COC=O)sc2CCc2sc(C(=O)OC)cc21.
What is the InChIKey of methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate?
The InChIKey is PJLZTTNDSJAHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S2/c1-12(2)9-20(21-3)14-7-13(10-25-11-22)26-16(14)5-6-17-15(20)8-18(27-17)19(23)24-4/h7-8,11-12H,5-6,9-10H2,1-2,4H3.
What are the key properties of methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate?
methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-(formyloxymethyl)-2-isocyano-2-(2-methylpropyl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxylate is sourced from PubChem (CID 58253511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).