dimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate

C15H22O10 — CID 102331148

IUPACdimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1[C@H](OC)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O10/c1-7(16)24-9-6-23-15(22-5)10(12(9)25-8(2)17)11(13(18)20-3)14(19)21-4/h9-12,15H,6H2,1-5H3/t9-,10+,12-,15-/m1/s1
InChIKeyXTXMZFIWCATISB-KVQFHVITSA-N
MW362.33 g/mol
LogP-0.57
Rot. Bonds6

About dimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate

dimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate (PubChem CID 102331148) has the molecular formula C15H22O10 and a molecular weight of 362.33 g/mol. Its IUPAC name is dimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate
PubChem CID102331148
Molecular FormulaC15H22O10
Molecular Weight362.33 g/mol
Exact Mass362.12
IUPAC Namedimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1[C@H](OC)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O10/c1-7(16)24-9-6-23-15(22-5)10(12(9)25-8(2)17)11(13(18)20-3)14(19)21-4/h9-12,15H,6H2,1-5H3/t9-,10+,12-,15-/m1/s1
InChIKeyXTXMZFIWCATISB-KVQFHVITSA-N
XLogP-0.57
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
dimethyl 2-(4-hydroxy-2-methoxyoxolan-3-yl)propanedioate
CID 69289154
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833645
[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
CID 162939264
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(2R,3R,4S,5R)-2-acetyloxy-4,5-dimethoxyoxan-3-yl] acetate
CID 139499665
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate
CID 100924415
(4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate
CID 135045830
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10962895

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate (CID 102331148) is dimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1[C@H](OC)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of dimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate?
The InChIKey is XTXMZFIWCATISB-KVQFHVITSA-N. The full InChI is InChI=1S/C15H22O10/c1-7(16)24-9-6-23-15(22-5)10(12(9)25-8(2)17)11(13(18)20-3)14(19)21-4/h9-12,15H,6H2,1-5H3/t9-,10+,12-,15-/m1/s1.
What are the key properties of dimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate?
dimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate has a molecular weight of 362.33 g/mol, XLogP of -0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]propanedioate is sourced from PubChem (CID 102331148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).