2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone

C30H32N2O6 — CID 135540557

IUPAC2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone
SMILESCC1(C(=O)C=[N+]=[N-])O[C@@H](COCc2ccccc2)C(OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C30H32N2O6/c1-30(28(33)17-32-31)37-26(21-34-18-23-11-5-2-6-12-23)29(36-20-25-15-9-4-10-16-25)27(38-30)22-35-19-24-13-7-3-8-14-24/h2-17,26-27,29H,18-22H2,1H3/t26-,27+,29?,30?
InChIKeyWZKCBRGPPFJQRX-ZZHQNZCASA-N
MW516.59 g/mol
LogP4.38
Rot. Bonds13

About 2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone

2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone (PubChem CID 135540557) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone.

Molecular Properties

Compound Name2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone
PubChem CID135540557
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone
SMILESCC1(C(=O)C=[N+]=[N-])O[C@@H](COCc2ccccc2)C(OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C30H32N2O6/c1-30(28(33)17-32-31)37-26(21-34-18-23-11-5-2-6-12-23)29(36-20-25-15-9-4-10-16-25)27(38-30)22-35-19-24-13-7-3-8-14-24/h2-17,26-27,29H,18-22H2,1H3/t26-,27+,29?,30?
InChIKeyWZKCBRGPPFJQRX-ZZHQNZCASA-N
XLogP4.38
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile
CID 11294426
(3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 51350664
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 88609007
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(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
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
2,2-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
CID 139595404

Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone?
The IUPAC name of 2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone (CID 135540557) is 2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone.
What is the SMILES notation for 2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone?
The canonical SMILES for 2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone is CC1(C(=O)C=[N+]=[N-])O[C@@H](COCc2ccccc2)C(OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of 2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone?
The InChIKey is WZKCBRGPPFJQRX-ZZHQNZCASA-N. The full InChI is InChI=1S/C30H32N2O6/c1-30(28(33)17-32-31)37-26(21-34-18-23-11-5-2-6-12-23)29(36-20-25-15-9-4-10-16-25)27(38-30)22-35-19-24-13-7-3-8-14-24/h2-17,26-27,29H,18-22H2,1H3/t26-,27+,29?,30?.
What are the key properties of 2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone?
2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone has a molecular weight of 516.59 g/mol, XLogP of 4.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-[(4R,6S)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxan-2-yl]ethanone is sourced from PubChem (CID 135540557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).