(3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol

C13H19BrO5 — CID 89349198

IUPAC(3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol
SMILESCC(Oc1ccccc1Br)OC(CO)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C13H19BrO5/c1-8(16)13(17)12(7-15)19-9(2)18-11-6-4-3-5-10(11)14/h3-6,8-9,12-13,15-17H,7H2,1-2H3/t8-,9?,12?,13+/m1/s1
InChIKeyFPAWJVIBBMNAGW-NFNIOBPHSA-N
MW335.19 g/mol
LogP1.29
Rot. Bonds7

About (3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol

(3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol (PubChem CID 89349198) has the molecular formula C13H19BrO5 and a molecular weight of 335.19 g/mol. Its IUPAC name is (3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol.

Molecular Properties

Compound Name(3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol
PubChem CID89349198
Molecular FormulaC13H19BrO5
Molecular Weight335.19 g/mol
Exact Mass334.04
IUPAC Name(3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol
SMILESCC(Oc1ccccc1Br)OC(CO)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C13H19BrO5/c1-8(16)13(17)12(7-15)19-9(2)18-11-6-4-3-5-10(11)14/h3-6,8-9,12-13,15-17H,7H2,1-2H3/t8-,9?,12?,13+/m1/s1
InChIKeyFPAWJVIBBMNAGW-NFNIOBPHSA-N
XLogP1.29
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol?
The IUPAC name of (3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol (CID 89349198) is (3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol.
What is the SMILES notation for (3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol?
The canonical SMILES for (3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol is CC(Oc1ccccc1Br)OC(CO)[C@@H](O)[C@@H](C)O.
What is the InChIKey of (3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol?
The InChIKey is FPAWJVIBBMNAGW-NFNIOBPHSA-N. The full InChI is InChI=1S/C13H19BrO5/c1-8(16)13(17)12(7-15)19-9(2)18-11-6-4-3-5-10(11)14/h3-6,8-9,12-13,15-17H,7H2,1-2H3/t8-,9?,12?,13+/m1/s1.
What are the key properties of (3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol?
(3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol has a molecular weight of 335.19 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-[1-(2-bromophenoxy)ethoxy]pentane-1,3,4-triol is sourced from PubChem (CID 89349198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).