[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate

C20H24O12 — CID 162959936

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(C)oc(=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O12/c1-9-6-14(7-16(25)27-9)31-20-19(30-13(5)24)18(29-12(4)23)17(28-11(3)22)15(32-20)8-26-10(2)21/h6-7,15,17-20H,8H2,1-5H3/t15-,17-,18+,19-,20-/m1/s1
InChIKeyHGQDVTBUGONPNS-XIKSMUEASA-N
MW456.40 g/mol
LogP0.41
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 162959936) has the molecular formula C20H24O12 and a molecular weight of 456.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate
PubChem CID162959936
Molecular FormulaC20H24O12
Molecular Weight456.40 g/mol
Exact Mass456.13
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(C)oc(=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O12/c1-9-6-14(7-16(25)27-9)31-20-19(30-13(5)24)18(29-12(4)23)17(28-11(3)22)15(32-20)8-26-10(2)21/h6-7,15,17-20H,8H2,1-5H3/t15-,17-,18+,19-,20-/m1/s1
InChIKeyHGQDVTBUGONPNS-XIKSMUEASA-N
XLogP0.41
TPSA153.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate (CID 162959936) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)oc(=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is HGQDVTBUGONPNS-XIKSMUEASA-N. The full InChI is InChI=1S/C20H24O12/c1-9-6-14(7-16(25)27-9)31-20-19(30-13(5)24)18(29-12(4)23)17(28-11(3)22)15(32-20)8-26-10(2)21/h6-7,15,17-20H,8H2,1-5H3/t15-,17-,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 456.40 g/mol, XLogP of 0.41, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162959936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).