(3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one

C12H22O11 — CID 21155828

IUPAC(3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one
SMILESO=C(CO[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O11/c13-1-5(16)8(18)9(19)6(17)3-22-12(4-15)11(21)10(20)7(2-14)23-12/h5,7-11,13-16,18-21H,1-4H2/t5-,7-,8-,9-,10-,11+,12-/m1/s1
InChIKeyQGQYPBMXRYBEPG-SWONWRTFSA-N
MW342.30 g/mol
LogP-5.55
Rot. Bonds9

About (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one

(3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one (PubChem CID 21155828) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one
PubChem CID21155828
Molecular FormulaC12H22O11
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name(3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one
SMILESO=C(CO[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O11/c13-1-5(16)8(18)9(19)6(17)3-22-12(4-15)11(21)10(20)7(2-14)23-12/h5,7-11,13-16,18-21H,1-4H2/t5-,7-,8-,9-,10-,11+,12-/m1/s1
InChIKeyQGQYPBMXRYBEPG-SWONWRTFSA-N
XLogP-5.55
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500342.30
LogP ≤ 5-5.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one (CID 21155828) is (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one is O=C(CO[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one?
The InChIKey is QGQYPBMXRYBEPG-SWONWRTFSA-N. The full InChI is InChI=1S/C12H22O11/c13-1-5(16)8(18)9(19)6(17)3-22-12(4-15)11(21)10(20)7(2-14)23-12/h5,7-11,13-16,18-21H,1-4H2/t5-,7-,8-,9-,10-,11+,12-/m1/s1.
What are the key properties of (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one?
(3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one has a molecular weight of 342.30 g/mol, XLogP of -5.55, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one is sourced from PubChem (CID 21155828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).