(7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate

C18H14O14S2 — CID 14777415

IUPAC(7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate
SMILESCCOc1c(OS(=O)(=O)O)cc2c(=O)oc3c(OCC)c(OS(=O)(=O)O)cc4c(=O)oc1c2c34
InChIInChI=1S/C18H14O14S2/c1-3-27-13-9(31-33(21,22)23)5-7-11-12-8(17(19)29-15(11)13)6-10(32-34(24,25)26)14(28-4-2)16(12)30-18(7)20/h5-6H,3-4H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeyHJIRVDSFKFGFIJ-UHFFFAOYSA-N
MW518.43 g/mol
LogP1.65
Rot. Bonds8

About (7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate

(7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate (PubChem CID 14777415) has the molecular formula C18H14O14S2 and a molecular weight of 518.43 g/mol. Its IUPAC name is (7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate.

Molecular Properties

Compound Name(7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate
PubChem CID14777415
Molecular FormulaC18H14O14S2
Molecular Weight518.43 g/mol
Exact Mass517.98
IUPAC Name(7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate
SMILESCCOc1c(OS(=O)(=O)O)cc2c(=O)oc3c(OCC)c(OS(=O)(=O)O)cc4c(=O)oc1c2c34
InChIInChI=1S/C18H14O14S2/c1-3-27-13-9(31-33(21,22)23)5-7-11-12-8(17(19)29-15(11)13)6-10(32-34(24,25)26)14(28-4-2)16(12)30-18(7)20/h5-6H,3-4H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeyHJIRVDSFKFGFIJ-UHFFFAOYSA-N
XLogP1.65
TPSA206.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate?
The IUPAC name of (7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate (CID 14777415) is (7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate.
What is the SMILES notation for (7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate?
The canonical SMILES for (7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate is CCOc1c(OS(=O)(=O)O)cc2c(=O)oc3c(OCC)c(OS(=O)(=O)O)cc4c(=O)oc1c2c34.
What is the InChIKey of (7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate?
The InChIKey is HJIRVDSFKFGFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O14S2/c1-3-27-13-9(31-33(21,22)23)5-7-11-12-8(17(19)29-15(11)13)6-10(32-34(24,25)26)14(28-4-2)16(12)30-18(7)20/h5-6H,3-4H2,1-2H3,(H,21,22,23)(H,24,25,26).
What are the key properties of (7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate?
(7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate has a molecular weight of 518.43 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7,14-diethoxy-3,10-dioxo-13-sulfooxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl) hydrogen sulfate is sourced from PubChem (CID 14777415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).