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

C13H18O8 — CID 11055755

IUPAC[(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate
SMILESC=C1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O8/c1-6-10(19-7(2)14)11(20-8(3)15)12(21-9(4)16)13(17-5)18-6/h10-13H,1H2,2-5H3/t10-,11+,12-,13+/m1/s1
InChIKeyCTKFRKPTVBFABE-XQHKEYJVSA-N
MW302.28 g/mol
LogP0.30
Rot. Bonds4

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

[(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate (PubChem CID 11055755) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate
PubChem CID11055755
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name[(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate
SMILESC=C1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O8/c1-6-10(19-7(2)14)11(20-8(3)15)12(21-9(4)16)13(17-5)18-6/h10-13H,1H2,2-5H3/t10-,11+,12-,13+/m1/s1
InChIKeyCTKFRKPTVBFABE-XQHKEYJVSA-N
XLogP0.30
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate (CID 11055755) is [(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate is C=C1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate?
The InChIKey is CTKFRKPTVBFABE-XQHKEYJVSA-N. The full InChI is InChI=1S/C13H18O8/c1-6-10(19-7(2)14)11(20-8(3)15)12(21-9(4)16)13(17-5)18-6/h10-13H,1H2,2-5H3/t10-,11+,12-,13+/m1/s1.
What are the key properties of [(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate?
[(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate has a molecular weight of 302.28 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-3,5-diacetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate is sourced from PubChem (CID 11055755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).