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

C26H43O14P — CID 118603430

IUPAC[[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@H]1O[C@H](CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C26H43O14P/c1-15-19(11-33-16(2)27)40-20(22(39-18(4)29)21(15)38-17(3)28)12-41(32,36-13-34-23(30)25(5,6)7)37-14-35-24(31)26(8,9)10/h15,19-22H,11-14H2,1-10H3/t15-,19-,20-,21+,22-/m1/s1
InChIKeyOXTUCNIMROKIIN-IKIRDJBUSA-N
MW610.59 g/mol
LogP3.14
Rot. Bonds12

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

[[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 118603430) has the molecular formula C26H43O14P and a molecular weight of 610.59 g/mol. Its IUPAC name is [[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID118603430
Molecular FormulaC26H43O14P
Molecular Weight610.59 g/mol
Exact Mass610.24
IUPAC Name[[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@H]1O[C@H](CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C26H43O14P/c1-15-19(11-33-16(2)27)40-20(22(39-18(4)29)21(15)38-17(3)28)12-41(32,36-13-34-23(30)25(5,6)7)37-14-35-24(31)26(8,9)10/h15,19-22H,11-14H2,1-10H3/t15-,19-,20-,21+,22-/m1/s1
InChIKeyOXTUCNIMROKIIN-IKIRDJBUSA-N
XLogP3.14
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.59
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

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Related Compounds

[[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 118603469
[(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
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
(4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate
CID 90997769
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate
CID 147386079
[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 148638377
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(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) is [[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(=O)OC[C@H]1O[C@H](CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is OXTUCNIMROKIIN-IKIRDJBUSA-N. The full InChI is InChI=1S/C26H43O14P/c1-15-19(11-33-16(2)27)40-20(22(39-18(4)29)21(15)38-17(3)28)12-41(32,36-13-34-23(30)25(5,6)7)37-14-35-24(31)26(8,9)10/h15,19-22H,11-14H2,1-10H3/t15-,19-,20-,21+,22-/m1/s1.
What are the key properties of [[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 610.59 g/mol, XLogP of 3.14, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118603430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).