(3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol

C13H17BrO4 — CID 14561850

IUPAC(3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
SMILESCOc1cc2c(cc1OC)[C@@H](O)[C@H](Br)C(C)(C)O2
InChIInChI=1S/C13H17BrO4/c1-13(2)12(14)11(15)7-5-9(16-3)10(17-4)6-8(7)18-13/h5-6,11-12,15H,1-4H3/t11-,12+/m1/s1
InChIKeyMWVOYXZKZURRNC-NEPJUHHUSA-N
MW317.18 g/mol
LogP2.67
Rot. Bonds2

About (3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol

(3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol (PubChem CID 14561850) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is (3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
PubChem CID14561850
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name(3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
SMILESCOc1cc2c(cc1OC)[C@@H](O)[C@H](Br)C(C)(C)O2
InChIInChI=1S/C13H17BrO4/c1-13(2)12(14)11(15)7-5-9(16-3)10(17-4)6-8(7)18-13/h5-6,11-12,15H,1-4H3/t11-,12+/m1/s1
InChIKeyMWVOYXZKZURRNC-NEPJUHHUSA-N
XLogP2.67
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol?
The IUPAC name of (3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol (CID 14561850) is (3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol.
What is the SMILES notation for (3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol?
The canonical SMILES for (3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol is COc1cc2c(cc1OC)[C@@H](O)[C@H](Br)C(C)(C)O2.
What is the InChIKey of (3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol?
The InChIKey is MWVOYXZKZURRNC-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-13(2)12(14)11(15)7-5-9(16-3)10(17-4)6-8(7)18-13/h5-6,11-12,15H,1-4H3/t11-,12+/m1/s1.
What are the key properties of (3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol?
(3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol has a molecular weight of 317.18 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 14561850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).