1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol

C37H42O7 — CID 155768067

IUPAC1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
SMILESCC(O)C(O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C37H42O7/c1-27(38)33(39)35-37(43-25-31-20-12-5-13-21-31)36(42-24-30-18-10-4-11-19-30)34(41-23-29-16-8-3-9-17-29)32(44-35)26-40-22-28-14-6-2-7-15-28/h2-21,27,32-39H,22-26H2,1H3/t27?,32-,33?,34-,35-,36+,37-/m1/s1
InChIKeyFRFUUYUJFXCXBC-KARHRLJASA-N
MW598.74 g/mol
LogP5.47
Rot. Bonds15

About 1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol

1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol (PubChem CID 155768067) has the molecular formula C37H42O7 and a molecular weight of 598.74 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
PubChem CID155768067
Molecular FormulaC37H42O7
Molecular Weight598.74 g/mol
Exact Mass598.29
IUPAC Name1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
SMILESCC(O)C(O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C37H42O7/c1-27(38)33(39)35-37(43-25-31-20-12-5-13-21-31)36(42-24-30-18-10-4-11-19-30)34(41-23-29-16-8-3-9-17-29)32(44-35)26-40-22-28-14-6-2-7-15-28/h2-21,27,32-39H,22-26H2,1H3/t27?,32-,33?,34-,35-,36+,37-/m1/s1
InChIKeyFRFUUYUJFXCXBC-KARHRLJASA-N
XLogP5.47
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-phenyl-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 10908343
(2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 10874840
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2S,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 10876804
1-[(2S,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethane-1,2-diol
CID 25170284
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(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
(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
CID 146165602
(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-1-en-2-yloxyoxane
CID 11330690
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol?
The IUPAC name of 1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol (CID 155768067) is 1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol.
What is the SMILES notation for 1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol?
The canonical SMILES for 1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol is CC(O)C(O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol?
The InChIKey is FRFUUYUJFXCXBC-KARHRLJASA-N. The full InChI is InChI=1S/C37H42O7/c1-27(38)33(39)35-37(43-25-31-20-12-5-13-21-31)36(42-24-30-18-10-4-11-19-30)34(41-23-29-16-8-3-9-17-29)32(44-35)26-40-22-28-14-6-2-7-15-28/h2-21,27,32-39H,22-26H2,1H3/t27?,32-,33?,34-,35-,36+,37-/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol?
1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol has a molecular weight of 598.74 g/mol, XLogP of 5.47, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol is sourced from PubChem (CID 155768067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).