(4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione

C14H16O10 — CID 175952581

IUPAC(4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione
SMILESCC(=O)C(O)(C(C)=O)[C@@](O)(C(C)=O)[C@@]1(C(C)=O)OC(=O)C(O)=C1O
InChIInChI=1S/C14H16O10/c1-5(15)12(22,6(2)16)14(23,8(4)18)13(7(3)17)10(20)9(19)11(21)24-13/h19-20,22-23H,1-4H3/t13-,14-/m0/s1
InChIKeyDCODSQYDMOTSAZ-KBPBESRZSA-N
MW344.27 g/mol
LogP-1.57
Rot. Bonds6

About (4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione

(4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione (PubChem CID 175952581) has the molecular formula C14H16O10 and a molecular weight of 344.27 g/mol. Its IUPAC name is (4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione.

Molecular Properties

Compound Name(4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione
PubChem CID175952581
Molecular FormulaC14H16O10
Molecular Weight344.27 g/mol
Exact Mass344.07
IUPAC Name(4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione
SMILESCC(=O)C(O)(C(C)=O)[C@@](O)(C(C)=O)[C@@]1(C(C)=O)OC(=O)C(O)=C1O
InChIInChI=1S/C14H16O10/c1-5(15)12(22,6(2)16)14(23,8(4)18)13(7(3)17)10(20)9(19)11(21)24-13/h19-20,22-23H,1-4H3/t13-,14-/m0/s1
InChIKeyDCODSQYDMOTSAZ-KBPBESRZSA-N
XLogP-1.57
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 (4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione?
The IUPAC name of (4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione (CID 175952581) is (4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione.
What is the SMILES notation for (4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione?
The canonical SMILES for (4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione is CC(=O)C(O)(C(C)=O)[C@@](O)(C(C)=O)[C@@]1(C(C)=O)OC(=O)C(O)=C1O.
What is the InChIKey of (4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione?
The InChIKey is DCODSQYDMOTSAZ-KBPBESRZSA-N. The full InChI is InChI=1S/C14H16O10/c1-5(15)12(22,6(2)16)14(23,8(4)18)13(7(3)17)10(20)9(19)11(21)24-13/h19-20,22-23H,1-4H3/t13-,14-/m0/s1.
What are the key properties of (4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione?
(4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione has a molecular weight of 344.27 g/mol, XLogP of -1.57, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione is sourced from PubChem (CID 175952581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).