(4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one

C8H10O6 — CID 25189298

IUPAC(4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one
SMILESO=C1C=C2[C@@H](O1)C(O)O[C@H](CO)[C@H]2O
InChIInChI=1S/C8H10O6/c9-2-4-6(11)3-1-5(10)14-7(3)8(12)13-4/h1,4,6-9,11-12H,2H2/t4-,6+,7-,8?/m1/s1
InChIKeyYBTZNKIMOCUSMV-RQFJETTJSA-N
MW202.16 g/mol
LogP-2.09
Rot. Bonds1

About (4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one

(4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one (PubChem CID 25189298) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is (4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one.

Molecular Properties

Compound Name(4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one
PubChem CID25189298
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name(4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one
SMILESO=C1C=C2[C@@H](O1)C(O)O[C@H](CO)[C@H]2O
InChIInChI=1S/C8H10O6/c9-2-4-6(11)3-1-5(10)14-7(3)8(12)13-4/h1,4,6-9,11-12H,2H2/t4-,6+,7-,8?/m1/s1
InChIKeyYBTZNKIMOCUSMV-RQFJETTJSA-N
XLogP-2.09
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-2.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one with MolForge

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Related Compounds

(4R,7R)-4,7-dihydroxy-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one
CID 138756296
(2S,3S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-one
CID 118274789
trihydroxy-[(4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxooxolan-2-yl]phosphanium
CID 57151462
(2S,4R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-one
CID 58758225
(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxane-2,3-dione
CID 45083324
1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one
CID 71436412
(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
6-hydroxy-4-(hydroxymethyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 170688748
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
(2R,5S)-6-(hydroxymethyl)-1,4-dioxane-2,3,5-triol
CID 129307305
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855

Frequently Asked Questions

What is the IUPAC name of (4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one?
The IUPAC name of (4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one (CID 25189298) is (4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one.
What is the SMILES notation for (4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one?
The canonical SMILES for (4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one is O=C1C=C2[C@@H](O1)C(O)O[C@H](CO)[C@H]2O.
What is the InChIKey of (4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one?
The InChIKey is YBTZNKIMOCUSMV-RQFJETTJSA-N. The full InChI is InChI=1S/C8H10O6/c9-2-4-6(11)3-1-5(10)14-7(3)8(12)13-4/h1,4,6-9,11-12H,2H2/t4-,6+,7-,8?/m1/s1.
What are the key properties of (4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one?
(4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one has a molecular weight of 202.16 g/mol, XLogP of -2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,7aR)-4,7-dihydroxy-5-(hydroxymethyl)-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one is sourced from PubChem (CID 25189298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).