(2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane

C29H33ClO6 — CID 54470697

IUPAC(2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
SMILESCO[C@H]1O[C@H](COCCl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H33ClO6/c1-31-29-28(35-19-24-15-9-4-10-16-24)27(34-18-23-13-7-3-8-14-23)26(25(36-29)20-32-21-30)33-17-22-11-5-2-6-12-22/h2-16,25-29H,17-21H2,1H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyXIDIYVMXKCJTJN-RQKPWJHBSA-N
MW513.03 g/mol
LogP5.33
Rot. Bonds13

About (2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane

(2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 54470697) has the molecular formula C29H33ClO6 and a molecular weight of 513.03 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
PubChem CID54470697
Molecular FormulaC29H33ClO6
Molecular Weight513.03 g/mol
Exact Mass512.20
IUPAC Name(2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
SMILESCO[C@H]1O[C@H](COCCl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H33ClO6/c1-31-29-28(35-19-24-15-9-4-10-16-24)27(34-18-23-13-7-3-8-14-23)26(25(36-29)20-32-21-30)33-17-22-11-5-2-6-12-22/h2-16,25-29H,17-21H2,1H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyXIDIYVMXKCJTJN-RQKPWJHBSA-N
XLogP5.33
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.03
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(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
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2S,3R,4R,5R,6R)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]peroxyoxane
CID 100959674
(2R,3R,4R,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101487337
(2S,3S,4S,5R,6S)-2-(iodomethyl)-6-methoxy-4,5-bis(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 10079675
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
(2R,3R,4S,5R,6R)-2-methoxy-3-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101143250

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane (CID 54470697) is (2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane is CO[C@H]1O[C@H](COCCl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is XIDIYVMXKCJTJN-RQKPWJHBSA-N. The full InChI is InChI=1S/C29H33ClO6/c1-31-29-28(35-19-24-15-9-4-10-16-24)27(34-18-23-13-7-3-8-14-23)26(25(36-29)20-32-21-30)33-17-22-11-5-2-6-12-22/h2-16,25-29H,17-21H2,1H3/t25-,26-,27+,28-,29+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
(2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 513.03 g/mol, XLogP of 5.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 54470697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).