[(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate

C16H24O10 — CID 70289146

IUPAC[(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate
SMILESCOC[C@@]1(C(C)=O)O[C@H](OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O10/c1-8(17)16(7-21-5)14(25-11(4)20)12(23-9(2)18)13(24-10(3)19)15(22-6)26-16/h12-15H,7H2,1-6H3/t12-,13+,14-,15-,16-/m0/s1
InChIKeyQVDULHKTXDNGRB-QRJUGERDSA-N
MW376.36 g/mol
LogP-0.24
Rot. Bonds7

About [(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate

[(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate (PubChem CID 70289146) has the molecular formula C16H24O10 and a molecular weight of 376.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate
PubChem CID70289146
Molecular FormulaC16H24O10
Molecular Weight376.36 g/mol
Exact Mass376.14
IUPAC Name[(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate
SMILESCOC[C@@]1(C(C)=O)O[C@H](OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O10/c1-8(17)16(7-21-5)14(25-11(4)20)12(23-9(2)18)13(24-10(3)19)15(22-6)26-16/h12-15H,7H2,1-6H3/t12-,13+,14-,15-,16-/m0/s1
InChIKeyQVDULHKTXDNGRB-QRJUGERDSA-N
XLogP-0.24
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 5-0.24
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate (CID 70289146) is [(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate is COC[C@@]1(C(C)=O)O[C@H](OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate?
The InChIKey is QVDULHKTXDNGRB-QRJUGERDSA-N. The full InChI is InChI=1S/C16H24O10/c1-8(17)16(7-21-5)14(25-11(4)20)12(23-9(2)18)13(24-10(3)19)15(22-6)26-16/h12-15H,7H2,1-6H3/t12-,13+,14-,15-,16-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate?
[(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate has a molecular weight of 376.36 g/mol, XLogP of -0.24, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 70289146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).