(3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol

C35H38O7 — CID 135035163

IUPAC(3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol
SMILESOCC1O[C@@H](OCCc2ccc(OCc3ccccc3)cc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C35H38O7/c36-22-31-32(37)33(40-24-28-12-6-2-7-13-28)34(41-25-29-14-8-3-9-15-29)35(42-31)38-21-20-26-16-18-30(19-17-26)39-23-27-10-4-1-5-11-27/h1-19,31-37H,20-25H2/t31?,32-,33?,34?,35-/m1/s1
InChIKeyVLXDRHGBPKTXQZ-HKNGFBSTSA-N
MW570.68 g/mol
LogP5.07
Rot. Bonds14

About (3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol

(3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol (PubChem CID 135035163) has the molecular formula C35H38O7 and a molecular weight of 570.68 g/mol. Its IUPAC name is (3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol.

Molecular Properties

Compound Name(3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol
PubChem CID135035163
Molecular FormulaC35H38O7
Molecular Weight570.68 g/mol
Exact Mass570.26
IUPAC Name(3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol
SMILESOCC1O[C@@H](OCCc2ccc(OCc3ccccc3)cc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C35H38O7/c36-22-31-32(37)33(40-24-28-12-6-2-7-13-28)34(41-25-29-14-8-3-9-15-29)35(42-31)38-21-20-26-16-18-30(19-17-26)39-23-27-10-4-1-5-11-27/h1-19,31-37H,20-25H2/t31?,32-,33?,34?,35-/m1/s1
InChIKeyVLXDRHGBPKTXQZ-HKNGFBSTSA-N
XLogP5.07
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol?
The IUPAC name of (3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol (CID 135035163) is (3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol.
What is the SMILES notation for (3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol?
The canonical SMILES for (3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol is OCC1O[C@@H](OCCc2ccc(OCc3ccccc3)cc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1O.
What is the InChIKey of (3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol?
The InChIKey is VLXDRHGBPKTXQZ-HKNGFBSTSA-N. The full InChI is InChI=1S/C35H38O7/c36-22-31-32(37)33(40-24-28-12-6-2-7-13-28)34(41-25-29-14-8-3-9-15-29)35(42-31)38-21-20-26-16-18-30(19-17-26)39-23-27-10-4-1-5-11-27/h1-19,31-37H,20-25H2/t31?,32-,33?,34?,35-/m1/s1.
What are the key properties of (3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol?
(3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol has a molecular weight of 570.68 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol is sourced from PubChem (CID 135035163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).