(2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C30H34BrClO5 — CID 10627231

IUPAC(2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESClCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1CBr
InChIInChI=1S/C30H34BrClO5/c31-18-26-28(35-20-24-12-6-2-7-13-24)29(36-21-25-14-8-3-9-15-25)27(37-30(26)34-17-16-32)22-33-19-23-10-4-1-5-11-23/h1-15,26-30H,16-22H2/t26-,27+,28+,29+,30-/m0/s1
InChIKeyKIFSQLYIMUILIS-OEWGIKMGSA-N
MW589.95 g/mol
LogP6.37
Rot. Bonds14

About (2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 10627231) has the molecular formula C30H34BrClO5 and a molecular weight of 589.95 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID10627231
Molecular FormulaC30H34BrClO5
Molecular Weight589.95 g/mol
Exact Mass588.13
IUPAC Name(2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESClCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1CBr
InChIInChI=1S/C30H34BrClO5/c31-18-26-28(35-20-24-12-6-2-7-13-24)29(36-21-25-14-8-3-9-15-25)27(37-30(26)34-17-16-32)22-33-19-23-10-4-1-5-11-23/h1-15,26-30H,16-22H2/t26-,27+,28+,29+,30-/m0/s1
InChIKeyKIFSQLYIMUILIS-OEWGIKMGSA-N
XLogP6.37
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.95
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10531876
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3S,4R,5R)-2-(2-phenylethoxy)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102030658
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-(3-phenylpropoxy)oxolane
CID 10951628
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2R,3R,4S,5R)-2-bromo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102041526

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 10627231) is (2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is ClCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1CBr.
What is the InChIKey of (2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is KIFSQLYIMUILIS-OEWGIKMGSA-N. The full InChI is InChI=1S/C30H34BrClO5/c31-18-26-28(35-20-24-12-6-2-7-13-24)29(36-21-25-14-8-3-9-15-25)27(37-30(26)34-17-16-32)22-33-19-23-10-4-1-5-11-23/h1-15,26-30H,16-22H2/t26-,27+,28+,29+,30-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 589.95 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 10627231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).