(2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

C37H42O6 — CID 101471682

IUPAC(2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
SMILESCC(CCc1ccccc1)O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C37H42O6/c1-28(22-23-29-14-6-2-7-15-29)42-37-34(38)36(41-26-32-20-12-5-13-21-32)35(40-25-31-18-10-4-11-19-31)33(43-37)27-39-24-30-16-8-3-9-17-30/h2-21,28,33-38H,22-27H2,1H3/t28?,33-,34-,35-,36-,37+/m1/s1
InChIKeyQOIQXKGFXYLUBJ-XZNKVXBFSA-N
MW582.74 g/mol
LogP6.50
Rot. Bonds15

About (2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

(2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 101471682) has the molecular formula C37H42O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
PubChem CID101471682
Molecular FormulaC37H42O6
Molecular Weight582.74 g/mol
Exact Mass582.30
IUPAC Name(2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
SMILESCC(CCc1ccccc1)O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C37H42O6/c1-28(22-23-29-14-6-2-7-15-29)42-37-34(38)36(41-26-32-20-12-5-13-21-32)35(40-25-31-18-10-4-11-19-31)33(43-37)27-39-24-30-16-8-3-9-17-30/h2-21,28,33-38H,22-27H2,1H3/t28?,33-,34-,35-,36-,37+/m1/s1
InChIKeyQOIQXKGFXYLUBJ-XZNKVXBFSA-N
XLogP6.50
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-propan-2-yloxyoxolane
CID 14702693
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(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
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
CID 146165602
(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
(2S,3R,4R,5R,6R)-2-[[(1R,2R)-2-methylcyclopropyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11092535
(5R)-2-[[(2R)-oxiran-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 134865888
(5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-ol
CID 134865887
(2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 10874840
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (CID 101471682) is (2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is CC(CCc1ccccc1)O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is QOIQXKGFXYLUBJ-XZNKVXBFSA-N. The full InChI is InChI=1S/C37H42O6/c1-28(22-23-29-14-6-2-7-15-29)42-37-34(38)36(41-26-32-20-12-5-13-21-32)35(40-25-31-18-10-4-11-19-31)33(43-37)27-39-24-30-16-8-3-9-17-30/h2-21,28,33-38H,22-27H2,1H3/t28?,33-,34-,35-,36-,37+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
(2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 582.74 g/mol, XLogP of 6.50, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 101471682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).