[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C21H34O10 — CID 101180901

IUPAC[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C21H34O10/c1-11(22)28-14-13(10-27-18(24)20(3,4)5)30-17(26-9)16(15(14)29-12(2)23)31-19(25)21(6,7)8/h13-17H,10H2,1-9H3/t13-,14+,15+,16-,17+/m1/s1
InChIKeyHFUAKJARVJZGAW-HMDCTGQHSA-N
MW446.49 g/mol
LogP1.77
Rot. Bonds6

About [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101180901) has the molecular formula C21H34O10 and a molecular weight of 446.49 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101180901
Molecular FormulaC21H34O10
Molecular Weight446.49 g/mol
Exact Mass446.22
IUPAC Name[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C21H34O10/c1-11(22)28-14-13(10-27-18(24)20(3,4)5)30-17(26-9)16(15(14)29-12(2)23)31-19(25)21(6,7)8/h13-17H,10H2,1-9H3/t13-,14+,15+,16-,17+/m1/s1
InChIKeyHFUAKJARVJZGAW-HMDCTGQHSA-N
XLogP1.77
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180904
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate
CID 91412129
[(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 24748815
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035
[6-methoxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 550492

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 101180901) is [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CO[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HFUAKJARVJZGAW-HMDCTGQHSA-N. The full InChI is InChI=1S/C21H34O10/c1-11(22)28-14-13(10-27-18(24)20(3,4)5)30-17(26-9)16(15(14)29-12(2)23)31-19(25)21(6,7)8/h13-17H,10H2,1-9H3/t13-,14+,15+,16-,17+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 446.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101180901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).