2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one

C20H24O10 — CID 57021165

IUPAC2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one
SMILESCC(=O)[C@@]1(O)[C@](O)(C(C)=O)[C@@H](Oc2ccccc2)O[C@H](C(=O)C(C)O)[C@@]1(O)C(C)=O
InChIInChI=1S/C20H24O10/c1-10(21)15(25)16-18(26,11(2)22)20(28,13(4)24)19(27,12(3)23)17(30-16)29-14-8-6-5-7-9-14/h5-10,16-17,21,26-28H,1-4H3/t10?,16-,17+,18+,19+,20+/m1/s1
InChIKeyMKQPKZDXQQSUOB-QVXPYLNVSA-N
MW424.40 g/mol
LogP-1.30
Rot. Bonds7

About 2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one

2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one (PubChem CID 57021165) has the molecular formula C20H24O10 and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one
PubChem CID57021165
Molecular FormulaC20H24O10
Molecular Weight424.40 g/mol
Exact Mass424.14
IUPAC Name2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one
SMILESCC(=O)[C@@]1(O)[C@](O)(C(C)=O)[C@@H](Oc2ccccc2)O[C@H](C(=O)C(C)O)[C@@]1(O)C(C)=O
InChIInChI=1S/C20H24O10/c1-10(21)15(25)16-18(26,11(2)22)20(28,13(4)24)19(27,12(3)23)17(30-16)29-14-8-6-5-7-9-14/h5-10,16-17,21,26-28H,1-4H3/t10?,16-,17+,18+,19+,20+/m1/s1
InChIKeyMKQPKZDXQQSUOB-QVXPYLNVSA-N
XLogP-1.30
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one?
The IUPAC name of 2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one (CID 57021165) is 2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one is CC(=O)[C@@]1(O)[C@](O)(C(C)=O)[C@@H](Oc2ccccc2)O[C@H](C(=O)C(C)O)[C@@]1(O)C(C)=O.
What is the InChIKey of 2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one?
The InChIKey is MKQPKZDXQQSUOB-QVXPYLNVSA-N. The full InChI is InChI=1S/C20H24O10/c1-10(21)15(25)16-18(26,11(2)22)20(28,13(4)24)19(27,12(3)23)17(30-16)29-14-8-6-5-7-9-14/h5-10,16-17,21,26-28H,1-4H3/t10?,16-,17+,18+,19+,20+/m1/s1.
What are the key properties of 2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one?
2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one has a molecular weight of 424.40 g/mol, XLogP of -1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one is sourced from PubChem (CID 57021165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).