(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol

C18H35BrO6 — CID 70613731

IUPAC(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol
SMILESCC(C)OC[C@H]1O[C@@](O)(Br)[C@H](OC(C)C)[C@@H](OC(C)C)[C@@H]1OC(C)C
InChIInChI=1S/C18H35BrO6/c1-10(2)21-9-14-15(22-11(3)4)16(23-12(5)6)17(24-13(7)8)18(19,20)25-14/h10-17,20H,9H2,1-8H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyDLELTSICTXTJAU-UYTYNIKBSA-N
MW427.38 g/mol
LogP3.23
Rot. Bonds9

About (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol

(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol (PubChem CID 70613731) has the molecular formula C18H35BrO6 and a molecular weight of 427.38 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol
PubChem CID70613731
Molecular FormulaC18H35BrO6
Molecular Weight427.38 g/mol
Exact Mass426.16
IUPAC Name(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol
SMILESCC(C)OC[C@H]1O[C@@](O)(Br)[C@H](OC(C)C)[C@@H](OC(C)C)[C@@H]1OC(C)C
InChIInChI=1S/C18H35BrO6/c1-10(2)21-9-14-15(22-11(3)4)16(23-12(5)6)17(24-13(7)8)18(19,20)25-14/h10-17,20H,9H2,1-8H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyDLELTSICTXTJAU-UYTYNIKBSA-N
XLogP3.23
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol (CID 70613731) is (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol is CC(C)OC[C@H]1O[C@@](O)(Br)[C@H](OC(C)C)[C@@H](OC(C)C)[C@@H]1OC(C)C.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol?
The InChIKey is DLELTSICTXTJAU-UYTYNIKBSA-N. The full InChI is InChI=1S/C18H35BrO6/c1-10(2)21-9-14-15(22-11(3)4)16(23-12(5)6)17(24-13(7)8)18(19,20)25-14/h10-17,20H,9H2,1-8H3/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol?
(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol has a molecular weight of 427.38 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol is sourced from PubChem (CID 70613731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).