(3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol

C28H31BrO6 — CID 70039715

IUPAC(3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCOC1O[C@H](COCc2ccc(Br)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C28H31BrO6/c1-31-28-25(30)27(34-18-21-10-6-3-7-11-21)26(33-17-20-8-4-2-5-9-20)24(35-28)19-32-16-22-12-14-23(29)15-13-22/h2-15,24-28,30H,16-19H2,1H3/t24-,25-,26-,27-,28?/m1/s1
InChIKeyOSOBYFHFLAKUAV-OYDXEKDZSA-N
MW543.45 g/mol
LogP4.87
Rot. Bonds11

About (3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol

(3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol (PubChem CID 70039715) has the molecular formula C28H31BrO6 and a molecular weight of 543.45 g/mol. Its IUPAC name is (3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
PubChem CID70039715
Molecular FormulaC28H31BrO6
Molecular Weight543.45 g/mol
Exact Mass542.13
IUPAC Name(3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCOC1O[C@H](COCc2ccc(Br)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C28H31BrO6/c1-31-28-25(30)27(34-18-21-10-6-3-7-11-21)26(33-17-20-8-4-2-5-9-20)24(35-28)19-32-16-22-12-14-23(29)15-13-22/h2-15,24-28,30H,16-19H2,1H3/t24-,25-,26-,27-,28?/m1/s1
InChIKeyOSOBYFHFLAKUAV-OYDXEKDZSA-N
XLogP4.87
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol with MolForge

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Related Compounds

(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(2R,3R,4R,5R,6R)-6-[(4-chlorophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 22956578
(2S,3S,4S,5R,6R)-2-methoxy-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 102027655
(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
(2R,3R,4R,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,4-diol
CID 102496220
(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10863561
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385
(2S,3S,4S,5R)-2-[[(2R,3S,4S,5S)-4-hydroxy-3-[(2R,3S,4S,5R)-3-hydroxy-5-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxyoxolan-2-yl]methoxy]-5-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxolan-3-ol
CID 102415998
(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 (3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The IUPAC name of (3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol (CID 70039715) is (3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol.
What is the SMILES notation for (3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The canonical SMILES for (3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol is COC1O[C@H](COCc2ccc(Br)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The InChIKey is OSOBYFHFLAKUAV-OYDXEKDZSA-N. The full InChI is InChI=1S/C28H31BrO6/c1-31-28-25(30)27(34-18-21-10-6-3-7-11-21)26(33-17-20-8-4-2-5-9-20)24(35-28)19-32-16-22-12-14-23(29)15-13-22/h2-15,24-28,30H,16-19H2,1H3/t24-,25-,26-,27-,28?/m1/s1.
What are the key properties of (3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
(3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol has a molecular weight of 543.45 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol is sourced from PubChem (CID 70039715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).