3-(carboxymethoxy)-10-(oxan-4-ylamino)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid

C18H17NO6S2 — CID 68543738

IUPAC3-(carboxymethoxy)-10-(oxan-4-ylamino)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc3cc(NC4CCOCC4)csc-3c12
InChIInChI=1S/C18H17NO6S2/c20-13(21)7-25-15-14-12(27-17(15)18(22)23)6-9-5-11(8-26-16(9)14)19-10-1-3-24-4-2-10/h5-6,8,10,19H,1-4,7H2,(H,20,21)(H,22,23)
InChIKeyYIXXFZXLSPERET-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.82
Rot. Bonds6

About 3-(carboxymethoxy)-10-(oxan-4-ylamino)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid

3-(carboxymethoxy)-10-(oxan-4-ylamino)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (PubChem CID 68543738) has the molecular formula C18H17NO6S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-(carboxymethoxy)-10-(oxan-4-ylamino)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-10-(oxan-4-ylamino)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
PubChem CID68543738
Molecular FormulaC18H17NO6S2
Molecular Weight407.47 g/mol
Exact Mass407.05
IUPAC Name3-(carboxymethoxy)-10-(oxan-4-ylamino)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc3cc(NC4CCOCC4)csc-3c12
InChIInChI=1S/C18H17NO6S2/c20-13(21)7-25-15-14-12(27-17(15)18(22)23)6-9-5-11(8-26-16(9)14)19-10-1-3-24-4-2-10/h5-6,8,10,19H,1-4,7H2,(H,20,21)(H,22,23)
InChIKeyYIXXFZXLSPERET-UHFFFAOYSA-N
XLogP3.82
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-10-(oxan-4-ylamino)-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-(oxan-4-ylamino)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (CID 68543738) is 3-(carboxymethoxy)-10-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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-(oxan-4-ylamino)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2cc3cc(NC4CCOCC4)csc-3c12.
What is the InChIKey of 3-(carboxymethoxy)-10-(oxan-4-ylamino)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The InChIKey is YIXXFZXLSPERET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S2/c20-13(21)7-25-15-14-12(27-17(15)18(22)23)6-9-5-11(8-26-16(9)14)19-10-1-3-24-4-2-10/h5-6,8,10,19H,1-4,7H2,(H,20,21)(H,22,23).
What are the key properties of 3-(carboxymethoxy)-10-(oxan-4-ylamino)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
3-(carboxymethoxy)-10-(oxan-4-ylamino)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-10-(oxan-4-ylamino)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid is sourced from PubChem (CID 68543738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).