(3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one

C8H14O8 — CID 3246005

IUPAC(3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one
SMILESO=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O8/c9-1-2(10)3(11)4(12)7-5(13)6(14)8(15)16-7/h2-7,9-14H,1H2/t2-,3-,4-,5+,6+,7+/m1/s1
InChIKeyNUYDBDGECBIUPJ-MAFUWASYSA-N
MW238.19 g/mol
LogP-4.29
Rot. Bonds4

About (3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one

(3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one (PubChem CID 3246005) has the molecular formula C8H14O8 and a molecular weight of 238.19 g/mol. Its IUPAC name is (3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one
PubChem CID3246005
Molecular FormulaC8H14O8
Molecular Weight238.19 g/mol
Exact Mass238.07
IUPAC Name(3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one
SMILESO=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O8/c9-1-2(10)3(11)4(12)7-5(13)6(14)8(15)16-7/h2-7,9-14H,1H2/t2-,3-,4-,5+,6+,7+/m1/s1
InChIKeyNUYDBDGECBIUPJ-MAFUWASYSA-N
XLogP-4.29
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.19
LogP ≤ 5-4.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one?
The IUPAC name of (3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one (CID 3246005) is (3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one?
The canonical SMILES for (3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one is O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one?
The InChIKey is NUYDBDGECBIUPJ-MAFUWASYSA-N. The full InChI is InChI=1S/C8H14O8/c9-1-2(10)3(11)4(12)7-5(13)6(14)8(15)16-7/h2-7,9-14H,1H2/t2-,3-,4-,5+,6+,7+/m1/s1.
What are the key properties of (3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one?
(3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one has a molecular weight of 238.19 g/mol, XLogP of -4.29, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3,4-dihydroxy-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one is sourced from PubChem (CID 3246005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).