2-[(1R,10R)-4-chloro-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

C15H9ClNO5S2- — CID 6972766

IUPAC2-[(1R,10R)-4-chloro-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
SMILESO=C([O-])C[C@@]12CSc3[nH]c(=O)sc3[C@@H]1c1cc(Cl)ccc1OC2=O
InChIInChI=1S/C15H10ClNO5S2/c16-6-1-2-8-7(3-6)10-11-12(17-14(21)24-11)23-5-15(10,4-9(18)19)13(20)22-8/h1-3,10H,4-5H2,(H,17,21)(H,18,19)/p-1/t10-,15+/m0/s1
InChIKeyCMSUIVMSFVOWNX-ZUZCIYMTSA-M
MW382.83 g/mol
LogP1.37
Rot. Bonds2

About 2-[(1R,10R)-4-chloro-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-chloro-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 6972766) has the molecular formula C15H9ClNO5S2- and a molecular weight of 382.83 g/mol. Its IUPAC name is 2-[(1R,10R)-4-chloro-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-chloro-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 CID6972766
Molecular FormulaC15H9ClNO5S2-
Molecular Weight382.83 g/mol
Exact Mass381.96
IUPAC Name2-[(1R,10R)-4-chloro-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
SMILESO=C([O-])C[C@@]12CSc3[nH]c(=O)sc3[C@@H]1c1cc(Cl)ccc1OC2=O
InChIInChI=1S/C15H10ClNO5S2/c16-6-1-2-8-7(3-6)10-11-12(17-14(21)24-11)23-5-15(10,4-9(18)19)13(20)22-8/h1-3,10H,4-5H2,(H,17,21)(H,18,19)/p-1/t10-,15+/m0/s1
InChIKeyCMSUIVMSFVOWNX-ZUZCIYMTSA-M
XLogP1.37
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 51.37
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-chloro-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-chloro-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 6972766) is 2-[(1R,10R)-4-chloro-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-chloro-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-chloro-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 O=C([O-])C[C@@]12CSc3[nH]c(=O)sc3[C@@H]1c1cc(Cl)ccc1OC2=O.
What is the InChIKey of 2-[(1R,10R)-4-chloro-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 CMSUIVMSFVOWNX-ZUZCIYMTSA-M. The full InChI is InChI=1S/C15H10ClNO5S2/c16-6-1-2-8-7(3-6)10-11-12(17-14(21)24-11)23-5-15(10,4-9(18)19)13(20)22-8/h1-3,10H,4-5H2,(H,17,21)(H,18,19)/p-1/t10-,15+/m0/s1.
What are the key properties of 2-[(1R,10R)-4-chloro-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-chloro-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 382.83 g/mol, XLogP of 1.37, 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-chloro-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 6972766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).