(3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane

C8H15BrO3 — CID 58076552

IUPAC(3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane
SMILESCO[C@H]1[C@H](OC)COC(Br)[C@@H]1C
InChIInChI=1S/C8H15BrO3/c1-5-7(11-3)6(10-2)4-12-8(5)9/h5-8H,4H2,1-3H3/t5-,6-,7-,8?/m1/s1
InChIKeyCHDRIWSWYWSGMR-XDTPYFJJSA-N
MW239.11 g/mol
LogP1.40
Rot. Bonds2

About (3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane

(3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane (PubChem CID 58076552) has the molecular formula C8H15BrO3 and a molecular weight of 239.11 g/mol. Its IUPAC name is (3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane.

Molecular Properties

Compound Name(3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane
PubChem CID58076552
Molecular FormulaC8H15BrO3
Molecular Weight239.11 g/mol
Exact Mass238.02
IUPAC Name(3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane
SMILESCO[C@H]1[C@H](OC)COC(Br)[C@@H]1C
InChIInChI=1S/C8H15BrO3/c1-5-7(11-3)6(10-2)4-12-8(5)9/h5-8H,4H2,1-3H3/t5-,6-,7-,8?/m1/s1
InChIKeyCHDRIWSWYWSGMR-XDTPYFJJSA-N
XLogP1.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane?
The IUPAC name of (3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane (CID 58076552) is (3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane.
What is the SMILES notation for (3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane?
The canonical SMILES for (3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane is CO[C@H]1[C@H](OC)COC(Br)[C@@H]1C.
What is the InChIKey of (3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane?
The InChIKey is CHDRIWSWYWSGMR-XDTPYFJJSA-N. The full InChI is InChI=1S/C8H15BrO3/c1-5-7(11-3)6(10-2)4-12-8(5)9/h5-8H,4H2,1-3H3/t5-,6-,7-,8?/m1/s1.
What are the key properties of (3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane?
(3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane has a molecular weight of 239.11 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-bromo-4,5-dimethoxy-3-methyloxane is sourced from PubChem (CID 58076552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).