(3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione

C4H4O5S — CID 94865792

IUPAC(3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione
SMILESO=C1OC(=O)[C@H](O)S[C@H]1O
InChIInChI=1S/C4H4O5S/c5-1-3(7)10-4(8)2(6)9-1/h3-4,7-8H/t3-,4-/m1/s1
InChIKeyMVYFGMKFMLZGGH-QWWZWVQMSA-N
MW164.14 g/mol
LogP-1.56
Rot. Bonds

About (3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione

(3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione (PubChem CID 94865792) has the molecular formula C4H4O5S and a molecular weight of 164.14 g/mol. Its IUPAC name is (3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione.

Molecular Properties

Compound Name(3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione
PubChem CID94865792
Molecular FormulaC4H4O5S
Molecular Weight164.14 g/mol
Exact Mass163.98
IUPAC Name(3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione
SMILESO=C1OC(=O)[C@H](O)S[C@H]1O
InChIInChI=1S/C4H4O5S/c5-1-3(7)10-4(8)2(6)9-1/h3-4,7-8H/t3-,4-/m1/s1
InChIKeyMVYFGMKFMLZGGH-QWWZWVQMSA-N
XLogP-1.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-3,5-dihydroxy-1,4-oxathiane-2,6-dione
CID 94865791
carbonic acid;3,4-dihydroxyoxolane-2,5-dione
CID 158265836
(1R,5R)-3,6-dioxabicyclo[3.1.0]hexane-2,4-dione
CID 98050944
3,4-dimethyl-2,5-dihydrothiophene-2,5-diol
CID 174422646
3,4-bis(phosphanyl)oxolane-2,5-dione
CID 88635886
4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041
(3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione
CID 46201434
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
(1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 124921392
5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 88902926
(3R)-3-hydroxyoxolane-2,5-dione
CID 118327209
(3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 98044487

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione?
The IUPAC name of (3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione (CID 94865792) is (3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione.
What is the SMILES notation for (3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione?
The canonical SMILES for (3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione is O=C1OC(=O)[C@H](O)S[C@H]1O.
What is the InChIKey of (3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione?
The InChIKey is MVYFGMKFMLZGGH-QWWZWVQMSA-N. The full InChI is InChI=1S/C4H4O5S/c5-1-3(7)10-4(8)2(6)9-1/h3-4,7-8H/t3-,4-/m1/s1.
What are the key properties of (3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione?
(3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione has a molecular weight of 164.14 g/mol, XLogP of -1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dihydroxy-1,4-oxathiane-2,6-dione is sourced from PubChem (CID 94865792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).