3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid

C18H17NO7S2 — CID 68543497

IUPAC3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1csc2c3c(OCC(=O)O)c(C(=O)O)sc3cc-2c1
InChIInChI=1S/C18H17NO7S2/c1-18(2,3)26-17(24)19-9-4-8-5-10-12(14(8)27-7-9)13(25-6-11(20)21)15(28-10)16(22)23/h4-5,7H,6H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)
InChIKeyXNUBBVQGYNFBRJ-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.58
Rot. Bonds5

About 3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid

3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (PubChem CID 68543497) has the molecular formula C18H17NO7S2 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
PubChem CID68543497
Molecular FormulaC18H17NO7S2
Molecular Weight423.47 g/mol
Exact Mass423.04
IUPAC Name3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1csc2c3c(OCC(=O)O)c(C(=O)O)sc3cc-2c1
InChIInChI=1S/C18H17NO7S2/c1-18(2,3)26-17(24)19-9-4-8-5-10-12(14(8)27-7-9)13(25-6-11(20)21)15(28-10)16(22)23/h4-5,7H,6H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)
InChIKeyXNUBBVQGYNFBRJ-UHFFFAOYSA-N
XLogP4.58
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (CID 68543497) is 3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid is CC(C)(C)OC(=O)Nc1csc2c3c(OCC(=O)O)c(C(=O)O)sc3cc-2c1.
What is the InChIKey of 3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The InChIKey is XNUBBVQGYNFBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7S2/c1-18(2,3)26-17(24)19-9-4-8-5-10-12(14(8)27-7-9)13(25-6-11(20)21)15(28-10)16(22)23/h4-5,7H,6H2,1-3H3,(H,19,24)(H,20,21)(H,22,23).
What are the key properties of 3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid is sourced from PubChem (CID 68543497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).