[[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C24H41O12P — CID 118603469

IUPAC[[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@H](C)O[C@@H](CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C24H41O12P/c1-14-15(2)34-18(20(36-17(4)26)19(14)35-16(3)25)11-37(29,32-12-30-21(27)23(5,6)7)33-13-31-22(28)24(8,9)10/h14-15,18-20H,11-13H2,1-10H3/t14-,15+,18+,19-,20-/m1/s1
InChIKeyGXRDCGVICXLTEH-GOKSDJKOSA-N
MW552.55 g/mol
LogP3.59
Rot. Bonds10

About [[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 118603469) has the molecular formula C24H41O12P and a molecular weight of 552.55 g/mol. Its IUPAC name is [[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID118603469
Molecular FormulaC24H41O12P
Molecular Weight552.55 g/mol
Exact Mass552.23
IUPAC Name[[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@H](C)O[C@@H](CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C24H41O12P/c1-14-15(2)34-18(20(36-17(4)26)19(14)35-16(3)25)11-37(29,32-12-30-21(27)23(5,6)7)33-13-31-22(28)24(8,9)10/h14-15,18-20H,11-13H2,1-10H3/t14-,15+,18+,19-,20-/m1/s1
InChIKeyGXRDCGVICXLTEH-GOKSDJKOSA-N
XLogP3.59
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate 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

[[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 118603430
[2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 138111481
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10395087
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 164809893
dimethylphosphoryloxymethyl 2,2-dimethylpropanoate
CID 59034886
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(2R,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180904
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180901
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate
CID 126732431

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 118603469) is [[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(=O)O[C@@H]1[C@H](C)[C@H](C)O[C@@H](CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is GXRDCGVICXLTEH-GOKSDJKOSA-N. The full InChI is InChI=1S/C24H41O12P/c1-14-15(2)34-18(20(36-17(4)26)19(14)35-16(3)25)11-37(29,32-12-30-21(27)23(5,6)7)33-13-31-22(28)24(8,9)10/h14-15,18-20H,11-13H2,1-10H3/t14-,15+,18+,19-,20-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 552.55 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118603469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).