(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol

C55H60O11 — CID 11814937

IUPAC(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C55H60O11/c1-57-54-53(63-37-45-30-18-7-19-31-45)52(62-36-44-28-16-6-17-29-44)50(47(64-54)39-59-33-41-22-10-3-11-23-41)66-55-51(61-35-43-26-14-5-15-27-43)48(56)49(60-34-42-24-12-4-13-25-42)46(65-55)38-58-32-40-20-8-2-9-21-40/h2-31,46-56H,32-39H2,1H3/t46-,47-,48+,49+,50-,51-,52+,53-,54-,55+/m1/s1
InChIKeyKQVYUCBSWWJITR-FBGSZUOFSA-N
MW897.07 g/mol
LogP8.60
Rot. Bonds23

About (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol

(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol (PubChem CID 11814937) has the molecular formula C55H60O11 and a molecular weight of 897.07 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
PubChem CID11814937
Molecular FormulaC55H60O11
Molecular Weight897.07 g/mol
Exact Mass896.41
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C55H60O11/c1-57-54-53(63-37-45-30-18-7-19-31-45)52(62-36-44-28-16-6-17-29-44)50(47(64-54)39-59-33-41-22-10-3-11-23-41)66-55-51(61-35-43-26-14-5-15-27-43)48(56)49(60-34-42-24-12-4-13-25-42)46(65-55)38-58-32-40-20-8-2-9-21-40/h2-31,46-56H,32-39H2,1H3/t46-,47-,48+,49+,50-,51-,52+,53-,54-,55+/m1/s1
InChIKeyKQVYUCBSWWJITR-FBGSZUOFSA-N
XLogP8.60
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.07
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol (CID 11814937) is (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol is CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol?
The InChIKey is KQVYUCBSWWJITR-FBGSZUOFSA-N. The full InChI is InChI=1S/C55H60O11/c1-57-54-53(63-37-45-30-18-7-19-31-45)52(62-36-44-28-16-6-17-29-44)50(47(64-54)39-59-33-41-22-10-3-11-23-41)66-55-51(61-35-43-26-14-5-15-27-43)48(56)49(60-34-42-24-12-4-13-25-42)46(65-55)38-58-32-40-20-8-2-9-21-40/h2-31,46-56H,32-39H2,1H3/t46-,47-,48+,49+,50-,51-,52+,53-,54-,55+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol?
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol has a molecular weight of 897.07 g/mol, XLogP of 8.60, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol is sourced from PubChem (CID 11814937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).