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

C31H38O5 — CID 15726289

IUPAC(2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
SMILESCCCC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C31H38O5/c1-2-3-19-27-29(32)31(35-22-26-17-11-6-12-18-26)30(34-21-25-15-9-5-10-16-25)28(36-27)23-33-20-24-13-7-4-8-14-24/h4-18,27-32H,2-3,19-23H2,1H3/t27-,28-,29+,30-,31-/m1/s1
InChIKeyKYLHDDCPLWULQT-PXPWAULYSA-N
MW490.64 g/mol
LogP5.69
Rot. Bonds13

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

(2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 15726289) has the molecular formula C31H38O5 and a molecular weight of 490.64 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
PubChem CID15726289
Molecular FormulaC31H38O5
Molecular Weight490.64 g/mol
Exact Mass490.27
IUPAC Name(2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
SMILESCCCC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C31H38O5/c1-2-3-19-27-29(32)31(35-22-26-17-11-6-12-18-26)30(34-21-25-15-9-5-10-16-25)28(36-27)23-33-20-24-13-7-4-8-14-24/h4-18,27-32H,2-3,19-23H2,1H3/t27-,28-,29+,30-,31-/m1/s1
InChIKeyKYLHDDCPLWULQT-PXPWAULYSA-N
XLogP5.69
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (CID 15726289) is (2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is CCCC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is KYLHDDCPLWULQT-PXPWAULYSA-N. The full InChI is InChI=1S/C31H38O5/c1-2-3-19-27-29(32)31(35-22-26-17-11-6-12-18-26)30(34-21-25-15-9-5-10-16-25)28(36-27)23-33-20-24-13-7-4-8-14-24/h4-18,27-32H,2-3,19-23H2,1H3/t27-,28-,29+,30-,31-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
(2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 490.64 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-2-butyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 15726289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).