(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile

C29H31NO5 — CID 11294426

IUPAC(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile
SMILESCC1(C#N)O[C@@H](COCc2ccccc2)C(OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C29H31NO5/c1-29(22-30)34-26(20-31-17-23-11-5-2-6-12-23)28(33-19-25-15-9-4-10-16-25)27(35-29)21-32-18-24-13-7-3-8-14-24/h2-16,26-28H,17-21H2,1H3/t26-,27+,28?,29?
InChIKeyYFJXOLMCTKMRHD-IQSWHWFKSA-N
MW473.57 g/mol
LogP5.03
Rot. Bonds11

About (4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile

(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile (PubChem CID 11294426) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile.

Molecular Properties

Compound Name(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile
PubChem CID11294426
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile
SMILESCC1(C#N)O[C@@H](COCc2ccccc2)C(OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C29H31NO5/c1-29(22-30)34-26(20-31-17-23-11-5-2-6-12-23)28(33-19-25-15-9-4-10-16-25)27(35-29)21-32-18-24-13-7-3-8-14-24/h2-16,26-28H,17-21H2,1H3/t26-,27+,28?,29?
InChIKeyYFJXOLMCTKMRHD-IQSWHWFKSA-N
XLogP5.03
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile
CID 132555832
(1S,2R,3R,5S,8S,9S,10R,11S)-1,2,9,10-tetrakis(phenylmethoxy)-3,11-bis(phenylmethoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane
CID 102255376
4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile
CID 121355445
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone
CID 135540557
2,2-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
CID 139595404
(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
CID 101140893
(6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol
CID 101011347
(2S,3S,4R,5S,6R,8S)-8,9,9-trimethyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane
CID 122383294

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile?
The IUPAC name of (4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile (CID 11294426) is (4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile.
What is the SMILES notation for (4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile?
The canonical SMILES for (4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile is CC1(C#N)O[C@@H](COCc2ccccc2)C(OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile?
The InChIKey is YFJXOLMCTKMRHD-IQSWHWFKSA-N. The full InChI is InChI=1S/C29H31NO5/c1-29(22-30)34-26(20-31-17-23-11-5-2-6-12-23)28(33-19-25-15-9-4-10-16-25)27(35-29)21-32-18-24-13-7-3-8-14-24/h2-16,26-28H,17-21H2,1H3/t26-,27+,28?,29?.
What are the key properties of (4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile?
(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile has a molecular weight of 473.57 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile is sourced from PubChem (CID 11294426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).