(3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene

C16H17BrO4 — CID 11428144

IUPAC(3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene
SMILESCOC1(OC)C=CC(Br)=C[C@]12OC[C@H](c1ccccc1)O2
InChIInChI=1S/C16H17BrO4/c1-18-15(19-2)9-8-13(17)10-16(15)20-11-14(21-16)12-6-4-3-5-7-12/h3-10,14H,11H2,1-2H3/t14-,16-/m1/s1
InChIKeyJZKIYGPOYXVUII-GDBMZVCRSA-N
MW353.21 g/mol
LogP3.31
Rot. Bonds3

About (3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene

(3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene (PubChem CID 11428144) has the molecular formula C16H17BrO4 and a molecular weight of 353.21 g/mol. Its IUPAC name is (3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene.

Molecular Properties

Compound Name(3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene
PubChem CID11428144
Molecular FormulaC16H17BrO4
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Name(3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene
SMILESCOC1(OC)C=CC(Br)=C[C@]12OC[C@H](c1ccccc1)O2
InChIInChI=1S/C16H17BrO4/c1-18-15(19-2)9-8-13(17)10-16(15)20-11-14(21-16)12-6-4-3-5-7-12/h3-10,14H,11H2,1-2H3/t14-,16-/m1/s1
InChIKeyJZKIYGPOYXVUII-GDBMZVCRSA-N
XLogP3.31
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene?
The IUPAC name of (3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene (CID 11428144) is (3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene.
What is the SMILES notation for (3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene?
The canonical SMILES for (3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene is COC1(OC)C=CC(Br)=C[C@]12OC[C@H](c1ccccc1)O2.
What is the InChIKey of (3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene?
The InChIKey is JZKIYGPOYXVUII-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H17BrO4/c1-18-15(19-2)9-8-13(17)10-16(15)20-11-14(21-16)12-6-4-3-5-7-12/h3-10,14H,11H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of (3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene?
(3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene has a molecular weight of 353.21 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene is sourced from PubChem (CID 11428144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).