CID 98167950

C16H15BrO6 — CID 98167950

IUPAC—
SMILESBrc1ccccc1COC1[C@H]2OC3OC([C@@]24CO4)[C@]2(CO2)[C@@H]1O3
InChIInChI=1S/C16H15BrO6/c17-9-4-2-1-3-8(9)5-18-10-11-15(6-19-15)13-16(7-20-16)12(10)22-14(21-11)23-13/h1-4,10-14H,5-7H2/t10?,11-,12-,13?,14?,15-,16+/m1/s1
InChIKeyQGKWTMFIRXUOMN-JTJIYJQUSA-N
MW383.19 g/mol
LogP1.35
Rot. Bonds3

About CID 98167950

CID 98167950 (PubChem CID 98167950) has the molecular formula C16H15BrO6 and a molecular weight of 383.19 g/mol.

Molecular Properties

Compound NameCID 98167950
PubChem CID98167950
Molecular FormulaC16H15BrO6
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Name—
SMILESBrc1ccccc1COC1[C@H]2OC3OC([C@@]24CO4)[C@]2(CO2)[C@@H]1O3
InChIInChI=1S/C16H15BrO6/c17-9-4-2-1-3-8(9)5-18-10-11-15(6-19-15)13-16(7-20-16)12(10)22-14(21-11)23-13/h1-4,10-14H,5-7H2/t10?,11-,12-,13?,14?,15-,16+/m1/s1
InChIKeyQGKWTMFIRXUOMN-JTJIYJQUSA-N
XLogP1.35
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 98167950?
The IUPAC name of CID 98167950 (CID 98167950) is not available.
What is the SMILES notation for CID 98167950?
The canonical SMILES for CID 98167950 is Brc1ccccc1COC1[C@H]2OC3OC([C@@]24CO4)[C@]2(CO2)[C@@H]1O3.
What is the InChIKey of CID 98167950?
The InChIKey is QGKWTMFIRXUOMN-JTJIYJQUSA-N. The full InChI is InChI=1S/C16H15BrO6/c17-9-4-2-1-3-8(9)5-18-10-11-15(6-19-15)13-16(7-20-16)12(10)22-14(21-11)23-13/h1-4,10-14H,5-7H2/t10?,11-,12-,13?,14?,15-,16+/m1/s1.
What are the key properties of CID 98167950?
CID 98167950 has a molecular weight of 383.19 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98167950 is sourced from PubChem (CID 98167950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).