[(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury

C14H11HgO3 — CID 10323153

IUPAC[(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury
SMILESO=c1oc2ccccc2c2c1O[C@@H]1C([Hg])CC[C@H]21
InChIInChI=1S/C14H11O3.Hg/c15-14-13-12(9-5-3-7-10(9)16-13)8-4-1-2-6-11(8)17-14;/h1-2,4,6-7,9-10H,3,5H2;/t9-,10+;/m0./s1
InChIKeyPBGHJUDHBOMGMW-BAUSSPIASA-N
MW427.83 g/mol
LogP2.77
Rot. Bonds

About [(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury

[(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury (PubChem CID 10323153) has the molecular formula C14H11HgO3 and a molecular weight of 427.83 g/mol. Its IUPAC name is [(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury.

Molecular Properties

Compound Name[(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury
PubChem CID10323153
Molecular FormulaC14H11HgO3
Molecular Weight427.83 g/mol
Exact Mass429.04
IUPAC Name[(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury
SMILESO=c1oc2ccccc2c2c1O[C@@H]1C([Hg])CC[C@H]21
InChIInChI=1S/C14H11O3.Hg/c15-14-13-12(9-5-3-7-10(9)16-13)8-4-1-2-6-11(8)17-14;/h1-2,4,6-7,9-10H,3,5H2;/t9-,10+;/m0./s1
InChIKeyPBGHJUDHBOMGMW-BAUSSPIASA-N
XLogP2.77
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.83
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury?
The IUPAC name of [(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury (CID 10323153) is [(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury.
What is the SMILES notation for [(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury?
The canonical SMILES for [(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury is O=c1oc2ccccc2c2c1O[C@@H]1C([Hg])CC[C@H]21.
What is the InChIKey of [(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury?
The InChIKey is PBGHJUDHBOMGMW-BAUSSPIASA-N. The full InChI is InChI=1S/C14H11O3.Hg/c15-14-13-12(9-5-3-7-10(9)16-13)8-4-1-2-6-11(8)17-14;/h1-2,4,6-7,9-10H,3,5H2;/t9-,10+;/m0./s1.
What are the key properties of [(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury?
[(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury has a molecular weight of 427.83 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury is sourced from PubChem (CID 10323153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).