1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone

C8H14O7 — CID 22799437

IUPAC1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
SMILESCC(=O)[C@]1(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-3(10)8(14)6(12)5(11)4(2-9)15-7(8)13/h4-7,9,11-14H,2H2,1H3/t4-,5-,6+,7?,8-/m1/s1
InChIKeyWEPRPPIIUAKWOO-JTFAZQEDSA-N
MW222.19 g/mol
LogP-3.26
Rot. Bonds2

About 1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone

1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone (PubChem CID 22799437) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is 1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
PubChem CID22799437
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
SMILESCC(=O)[C@]1(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-3(10)8(14)6(12)5(11)4(2-9)15-7(8)13/h4-7,9,11-14H,2H2,1H3/t4-,5-,6+,7?,8-/m1/s1
InChIKeyWEPRPPIIUAKWOO-JTFAZQEDSA-N
XLogP-3.26
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-3.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone?
The IUPAC name of 1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone (CID 22799437) is 1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone?
The canonical SMILES for 1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone is CC(=O)[C@]1(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone?
The InChIKey is WEPRPPIIUAKWOO-JTFAZQEDSA-N. The full InChI is InChI=1S/C8H14O7/c1-3(10)8(14)6(12)5(11)4(2-9)15-7(8)13/h4-7,9,11-14H,2H2,1H3/t4-,5-,6+,7?,8-/m1/s1.
What are the key properties of 1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone?
1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone has a molecular weight of 222.19 g/mol, XLogP of -3.26, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone is sourced from PubChem (CID 22799437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).