(3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione

C8H8O7 — CID 102020809

IUPAC(3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione
SMILESCC(=O)[C@]1(O)C(=O)OC(=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C8H8O7/c1-3(9)7(13)5(11)15-6(12)8(7,14)4(2)10/h13-14H,1-2H3/t7-,8-/m0/s1
InChIKeyKGCYYMUHGZTDQN-YUMQZZPRSA-N
MW216.14 g/mol
LogP-2.29
Rot. Bonds2

About (3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione

(3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione (PubChem CID 102020809) has the molecular formula C8H8O7 and a molecular weight of 216.14 g/mol. Its IUPAC name is (3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione.

Molecular Properties

Compound Name(3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione
PubChem CID102020809
Molecular FormulaC8H8O7
Molecular Weight216.14 g/mol
Exact Mass216.03
IUPAC Name(3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione
SMILESCC(=O)[C@]1(O)C(=O)OC(=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C8H8O7/c1-3(9)7(13)5(11)15-6(12)8(7,14)4(2)10/h13-14H,1-2H3/t7-,8-/m0/s1
InChIKeyKGCYYMUHGZTDQN-YUMQZZPRSA-N
XLogP-2.29
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione?
The IUPAC name of (3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione (CID 102020809) is (3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione.
What is the SMILES notation for (3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione?
The canonical SMILES for (3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione is CC(=O)[C@]1(O)C(=O)OC(=O)[C@@]1(O)C(C)=O.
What is the InChIKey of (3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione?
The InChIKey is KGCYYMUHGZTDQN-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H8O7/c1-3(9)7(13)5(11)15-6(12)8(7,14)4(2)10/h13-14H,1-2H3/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione?
(3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione has a molecular weight of 216.14 g/mol, XLogP of -2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-diacetyl-3,4-dihydroxyoxolane-2,5-dione is sourced from PubChem (CID 102020809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).