bis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone

C13H22O11 — CID 141172074

IUPACbis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone
SMILESO=C(C1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)C1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22O11/c14-1-5-7(18)9(20)12(3-16,23-5)11(22)13(4-17)10(21)8(19)6(2-15)24-13/h5-10,14-21H,1-4H2/t5-,6-,7-,8-,9+,10+,12?,13?/m1/s1
InChIKeyNSTJWPWQUHYGCY-WFKILLDSSA-N
MW354.31 g/mol
LogP-5.76
Rot. Bonds6

About bis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone

bis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone (PubChem CID 141172074) has the molecular formula C13H22O11 and a molecular weight of 354.31 g/mol. Its IUPAC name is bis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone.

Molecular Properties

Compound Namebis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone
PubChem CID141172074
Molecular FormulaC13H22O11
Molecular Weight354.31 g/mol
Exact Mass354.12
IUPAC Namebis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone
SMILESO=C(C1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)C1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22O11/c14-1-5-7(18)9(20)12(3-16,23-5)11(22)13(4-17)10(21)8(19)6(2-15)24-13/h5-10,14-21H,1-4H2/t5-,6-,7-,8-,9+,10+,12?,13?/m1/s1
InChIKeyNSTJWPWQUHYGCY-WFKILLDSSA-N
XLogP-5.76
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500354.31
LogP ≤ 5-5.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of bis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone?
The IUPAC name of bis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone (CID 141172074) is bis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone.
What is the SMILES notation for bis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone?
The canonical SMILES for bis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone is O=C(C1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)C1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of bis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone?
The InChIKey is NSTJWPWQUHYGCY-WFKILLDSSA-N. The full InChI is InChI=1S/C13H22O11/c14-1-5-7(18)9(20)12(3-16,23-5)11(22)13(4-17)10(21)8(19)6(2-15)24-13/h5-10,14-21H,1-4H2/t5-,6-,7-,8-,9+,10+,12?,13?/m1/s1.
What are the key properties of bis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone?
bis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone has a molecular weight of 354.31 g/mol, XLogP of -5.76, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methanone is sourced from PubChem (CID 141172074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).