(4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane

C36H52O8 — CID 10919179

IUPAC(4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)O[C@H](C[C@@H]2C[C@H](COCc3ccccc3)OC(C)(C)O2)C[C@@H](C[C@@H]2C[C@H](COCc3ccccc3)OC(C)(C)O2)O1
InChIInChI=1S/C36H52O8/c1-34(2)39-28(18-30-20-32(43-35(3,4)41-30)24-37-22-26-13-9-7-10-14-26)17-29(40-34)19-31-21-33(44-36(5,6)42-31)25-38-23-27-15-11-8-12-16-27/h7-16,28-33H,17-25H2,1-6H3/t28-,29-,30+,31+,32+,33+/m0/s1
InChIKeyUZZZJSFCFATUCR-HNTSJLFCSA-N
MW612.80 g/mol
LogP6.93
Rot. Bonds12

About (4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane

(4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane (PubChem CID 10919179) has the molecular formula C36H52O8 and a molecular weight of 612.80 g/mol. Its IUPAC name is (4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane
PubChem CID10919179
Molecular FormulaC36H52O8
Molecular Weight612.80 g/mol
Exact Mass612.37
IUPAC Name(4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)O[C@H](C[C@@H]2C[C@H](COCc3ccccc3)OC(C)(C)O2)C[C@@H](C[C@@H]2C[C@H](COCc3ccccc3)OC(C)(C)O2)O1
InChIInChI=1S/C36H52O8/c1-34(2)39-28(18-30-20-32(43-35(3,4)41-30)24-37-22-26-13-9-7-10-14-26)17-29(40-34)19-31-21-33(44-36(5,6)42-31)25-38-23-27-15-11-8-12-16-27/h7-16,28-33H,17-25H2,1-6H3/t28-,29-,30+,31+,32+,33+/m0/s1
InChIKeyUZZZJSFCFATUCR-HNTSJLFCSA-N
XLogP6.93
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane (CID 10919179) is (4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane is CC1(C)O[C@H](C[C@@H]2C[C@H](COCc3ccccc3)OC(C)(C)O2)C[C@@H](C[C@@H]2C[C@H](COCc3ccccc3)OC(C)(C)O2)O1.
What is the InChIKey of (4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane?
The InChIKey is UZZZJSFCFATUCR-HNTSJLFCSA-N. The full InChI is InChI=1S/C36H52O8/c1-34(2)39-28(18-30-20-32(43-35(3,4)41-30)24-37-22-26-13-9-7-10-14-26)17-29(40-34)19-31-21-33(44-36(5,6)42-31)25-38-23-27-15-11-8-12-16-27/h7-16,28-33H,17-25H2,1-6H3/t28-,29-,30+,31+,32+,33+/m0/s1.
What are the key properties of (4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane?
(4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane has a molecular weight of 612.80 g/mol, XLogP of 6.93, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4,6-bis[[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 10919179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).