(2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane

C42H51BrO6 — CID 166517588

IUPAC(2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
SMILESBrCCCCCCCCOC[C@H]1OC(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C42H51BrO6/c43-27-17-3-1-2-4-18-28-44-33-38-39(45-29-34-19-9-5-10-20-34)40(46-30-35-21-11-6-12-22-35)41(47-31-36-23-13-7-14-24-36)42(49-38)48-32-37-25-15-8-16-26-37/h5-16,19-26,38-42H,1-4,17-18,27-33H2/t38-,39-,40+,41-,42?/m1/s1
InChIKeyALNLIQXERDOWFG-QZUUWFBJSA-N
MW731.77 g/mol
LogP9.44
Rot. Bonds22

About (2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane

(2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane (PubChem CID 166517588) has the molecular formula C42H51BrO6 and a molecular weight of 731.77 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
PubChem CID166517588
Molecular FormulaC42H51BrO6
Molecular Weight731.77 g/mol
Exact Mass730.29
IUPAC Name(2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
SMILESBrCCCCCCCCOC[C@H]1OC(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C42H51BrO6/c43-27-17-3-1-2-4-18-28-44-33-38-39(45-29-34-19-9-5-10-20-34)40(46-30-35-21-11-6-12-22-35)41(47-31-36-23-13-7-14-24-36)42(49-38)48-32-37-25-15-8-16-26-37/h5-16,19-26,38-42H,1-4,17-18,27-33H2/t38-,39-,40+,41-,42?/m1/s1
InChIKeyALNLIQXERDOWFG-QZUUWFBJSA-N
XLogP9.44
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.77
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2R,3R,4S,5R,6S)-3-[3-(oxan-2-yloxy)propoxy]-2-[3-(oxan-2-yloxy)propoxymethyl]-4,5,6-tris(phenylmethoxy)oxane
CID 102011102
(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,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
(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
(3S,4R,5R)-2-(2-phenylethoxy)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102030658
(2R,3R,4S,5R,6R)-3-[3-(oxan-2-yloxy)propoxy]-2-[3-(oxan-2-yloxy)propoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 10908591
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane?
The IUPAC name of (2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane (CID 166517588) is (2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane.
What is the SMILES notation for (2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane?
The canonical SMILES for (2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane is BrCCCCCCCCOC[C@H]1OC(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane?
The InChIKey is ALNLIQXERDOWFG-QZUUWFBJSA-N. The full InChI is InChI=1S/C42H51BrO6/c43-27-17-3-1-2-4-18-28-44-33-38-39(45-29-34-19-9-5-10-20-34)40(46-30-35-21-11-6-12-22-35)41(47-31-36-23-13-7-14-24-36)42(49-38)48-32-37-25-15-8-16-26-37/h5-16,19-26,38-42H,1-4,17-18,27-33H2/t38-,39-,40+,41-,42?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane?
(2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane has a molecular weight of 731.77 g/mol, XLogP of 9.44, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane is sourced from PubChem (CID 166517588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).