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

C35H37BrO5 — CID 10531876

IUPAC(2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESBrC[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H37BrO5/c36-21-31-33(38-23-28-15-7-2-8-16-28)34(39-24-29-17-9-3-10-18-29)32(26-37-22-27-13-5-1-6-14-27)41-35(31)40-25-30-19-11-4-12-20-30/h1-20,31-35H,21-26H2/t31-,32-,33-,34-,35+/m1/s1
InChIKeyYSBPEDLSQSKGRN-JSMUHSIHSA-N
MW617.58 g/mol
LogP7.33
Rot. Bonds14

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

(2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 10531876) has the molecular formula C35H37BrO5 and a molecular weight of 617.58 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID10531876
Molecular FormulaC35H37BrO5
Molecular Weight617.58 g/mol
Exact Mass616.18
IUPAC Name(2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESBrC[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H37BrO5/c36-21-31-33(38-23-28-15-7-2-8-16-28)34(39-24-29-17-9-3-10-18-29)32(26-37-22-27-13-5-1-6-14-27)41-35(31)40-25-30-19-11-4-12-20-30/h1-20,31-35H,21-26H2/t31-,32-,33-,34-,35+/m1/s1
InChIKeyYSBPEDLSQSKGRN-JSMUHSIHSA-N
XLogP7.33
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.58
LogP ≤ 57.33
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,3S,4R,5S,6R)-3-(bromomethyl)-2-(2-chloroethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10627231
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(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
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
(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,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385
(2R,3R,4S,5R)-2-bromo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102041526
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 10531876) is (2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is BrC[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is YSBPEDLSQSKGRN-JSMUHSIHSA-N. The full InChI is InChI=1S/C35H37BrO5/c36-21-31-33(38-23-28-15-7-2-8-16-28)34(39-24-29-17-9-3-10-18-29)32(26-37-22-27-13-5-1-6-14-27)41-35(31)40-25-30-19-11-4-12-20-30/h1-20,31-35H,21-26H2/t31-,32-,33-,34-,35+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 617.58 g/mol, XLogP of 7.33, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-3-(bromomethyl)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 10531876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).