(2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C36H40O5 — CID 14804016

IUPAC(2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H40O5/c1-2-32-34(38-24-29-17-9-4-10-18-29)36(40-26-31-21-13-6-14-22-31)35(39-25-30-19-11-5-12-20-30)33(41-32)27-37-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33+,34-,35+,36+/m0/s1
InChIKeyJQVBMLQFSYWPFV-LPMXJBPNSA-N
MW552.71 g/mol
LogP7.14
Rot. Bonds14

About (2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 14804016) has the molecular formula C36H40O5 and a molecular weight of 552.71 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID14804016
Molecular FormulaC36H40O5
Molecular Weight552.71 g/mol
Exact Mass552.29
IUPAC Name(2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H40O5/c1-2-32-34(38-24-29-17-9-4-10-18-29)36(40-26-31-21-13-6-14-22-31)35(39-25-30-19-11-5-12-20-30)33(41-32)27-37-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33+,34-,35+,36+/m0/s1
InChIKeyJQVBMLQFSYWPFV-LPMXJBPNSA-N
XLogP7.14
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 14804016) is (2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is JQVBMLQFSYWPFV-LPMXJBPNSA-N. The full InChI is InChI=1S/C36H40O5/c1-2-32-34(38-24-29-17-9-4-10-18-29)36(40-26-31-21-13-6-14-22-31)35(39-25-30-19-11-5-12-20-30)33(41-32)27-37-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33+,34-,35+,36+/m0/s1.
What are the key properties of (2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 552.71 g/mol, XLogP of 7.14, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 14804016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).