(2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

C31H38O6 — CID 10874840

IUPAC(2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
SMILESCC(C)C(O)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C31H38O6/c1-22(2)27(32)30-28(33)31(36-20-25-16-10-5-11-17-25)29(35-19-24-14-8-4-9-15-24)26(37-30)21-34-18-23-12-6-3-7-13-23/h3-17,22,26-33H,18-21H2,1-2H3/t26-,27?,28+,29+,30-,31-/m1/s1
InChIKeyVVQWOROKRAMUEH-TUWNLANXSA-N
MW506.64 g/mol
LogP4.52
Rot. Bonds12

About (2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

(2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 10874840) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
PubChem CID10874840
Molecular FormulaC31H38O6
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name(2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
SMILESCC(C)C(O)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C31H38O6/c1-22(2)27(32)30-28(33)31(36-20-25-16-10-5-11-17-25)29(35-19-24-14-8-4-9-15-24)26(37-30)21-34-18-23-12-6-3-7-13-23/h3-17,22,26-33H,18-21H2,1-2H3/t26-,27?,28+,29+,30-,31-/m1/s1
InChIKeyVVQWOROKRAMUEH-TUWNLANXSA-N
XLogP4.52
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
CID 155768067
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3R,4R,5R,6R)-2-(2-hydroxypropan-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101203720
(2S,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-ol
CID 101252030
(S)-phenyl-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 10908343
(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
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol
CID 71620330
[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylphosphonic acid
CID 90358087

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (CID 10874840) is (2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is CC(C)C(O)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is VVQWOROKRAMUEH-TUWNLANXSA-N. The full InChI is InChI=1S/C31H38O6/c1-22(2)27(32)30-28(33)31(36-20-25-16-10-5-11-17-25)29(35-19-24-14-8-4-9-15-24)26(37-30)21-34-18-23-12-6-3-7-13-23/h3-17,22,26-33H,18-21H2,1-2H3/t26-,27?,28+,29+,30-,31-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
(2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 506.64 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 10874840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).