methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate

C20H30O8 — CID 122416953

IUPACmethyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate
SMILESC#CCO[C@]1(C(=O)OC)C[C@@H](OC(C)=O)[C@@H](C)C(C(C)C(CC)OC(C)=O)O1
InChIInChI=1S/C20H30O8/c1-8-10-25-20(19(23)24-7)11-17(27-15(6)22)13(4)18(28-20)12(3)16(9-2)26-14(5)21/h1,12-13,16-18H,9-11H2,2-7H3/t12?,13-,16?,17-,18?,20-/m1/s1
InChIKeyTYEAAURJIVLWTJ-NHLVMVPRSA-N
MW398.45 g/mol
LogP1.84
Rot. Bonds8

About methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate

methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate (PubChem CID 122416953) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate
PubChem CID122416953
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Namemethyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate
SMILESC#CCO[C@]1(C(=O)OC)C[C@@H](OC(C)=O)[C@@H](C)C(C(C)C(CC)OC(C)=O)O1
InChIInChI=1S/C20H30O8/c1-8-10-25-20(19(23)24-7)11-17(27-15(6)22)13(4)18(28-20)12(3)16(9-2)26-14(5)21/h1,12-13,16-18H,9-11H2,2-7H3/t12?,13-,16?,17-,18?,20-/m1/s1
InChIKeyTYEAAURJIVLWTJ-NHLVMVPRSA-N
XLogP1.84
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate (CID 122416953) is methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate is C#CCO[C@]1(C(=O)OC)C[C@@H](OC(C)=O)[C@@H](C)C(C(C)C(CC)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate?
The InChIKey is TYEAAURJIVLWTJ-NHLVMVPRSA-N. The full InChI is InChI=1S/C20H30O8/c1-8-10-25-20(19(23)24-7)11-17(27-15(6)22)13(4)18(28-20)12(3)16(9-2)26-14(5)21/h1,12-13,16-18H,9-11H2,2-7H3/t12?,13-,16?,17-,18?,20-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate?
methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate has a molecular weight of 398.45 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate is sourced from PubChem (CID 122416953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).