2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate

C16H12NO5S2- — CID 6987918

IUPAC2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate
SMILESCc1ccc2c(c1)[C@H]1c3sc(=O)[nH]c3SC[C@@]1(CC(=O)[O-])C(=O)O2
InChIInChI=1S/C16H13NO5S2/c1-7-2-3-9-8(4-7)11-12-13(17-15(21)24-12)23-6-16(11,5-10(18)19)14(20)22-9/h2-4,11H,5-6H2,1H3,(H,17,21)(H,18,19)/p-1/t11-,16+/m0/s1
InChIKeyFDEASXJZLIXELR-MEDUHNTESA-M
MW362.41 g/mol
LogP1.03
Rot. Bonds2

About 2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate

2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate (PubChem CID 6987918) has the molecular formula C16H12NO5S2- and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate.

Molecular Properties

Compound Name2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate
PubChem CID6987918
Molecular FormulaC16H12NO5S2-
Molecular Weight362.41 g/mol
Exact Mass362.02
IUPAC Name2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate
SMILESCc1ccc2c(c1)[C@H]1c3sc(=O)[nH]c3SC[C@@]1(CC(=O)[O-])C(=O)O2
InChIInChI=1S/C16H13NO5S2/c1-7-2-3-9-8(4-7)11-12-13(17-15(21)24-12)23-6-16(11,5-10(18)19)14(20)22-9/h2-4,11H,5-6H2,1H3,(H,17,21)(H,18,19)/p-1/t11-,16+/m0/s1
InChIKeyFDEASXJZLIXELR-MEDUHNTESA-M
XLogP1.03
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate?
The IUPAC name of 2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate (CID 6987918) is 2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate.
What is the SMILES notation for 2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate?
The canonical SMILES for 2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate is Cc1ccc2c(c1)[C@H]1c3sc(=O)[nH]c3SC[C@@]1(CC(=O)[O-])C(=O)O2.
What is the InChIKey of 2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate?
The InChIKey is FDEASXJZLIXELR-MEDUHNTESA-M. The full InChI is InChI=1S/C16H13NO5S2/c1-7-2-3-9-8(4-7)11-12-13(17-15(21)24-12)23-6-16(11,5-10(18)19)14(20)22-9/h2-4,11H,5-6H2,1H3,(H,17,21)(H,18,19)/p-1/t11-,16+/m0/s1.
What are the key properties of 2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate?
2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate has a molecular weight of 362.41 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate is sourced from PubChem (CID 6987918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).