(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid

C18H18O11 — CID 44562663

IUPAC(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C2=CC(=O)C=CC2=O)O[C@H](C(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C18H18O11/c1-7(19)26-14-13(11-6-10(22)4-5-12(11)23)29-17(18(24)25)16(28-9(3)21)15(14)27-8(2)20/h4-6,13-17H,1-3H3,(H,24,25)/t13-,14-,15+,16-,17-/m0/s1
InChIKeyAHHKPAGDGPKBKU-KSWRQPAISA-N
MW410.33 g/mol
LogP-0.73
Rot. Bonds5

About (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid

(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid (PubChem CID 44562663) has the molecular formula C18H18O11 and a molecular weight of 410.33 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid
PubChem CID44562663
Molecular FormulaC18H18O11
Molecular Weight410.33 g/mol
Exact Mass410.08
IUPAC Name(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C2=CC(=O)C=CC2=O)O[C@H](C(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C18H18O11/c1-7(19)26-14-13(11-6-10(22)4-5-12(11)23)29-17(18(24)25)16(28-9(3)21)15(14)27-8(2)20/h4-6,13-17H,1-3H3,(H,24,25)/t13-,14-,15+,16-,17-/m0/s1
InChIKeyAHHKPAGDGPKBKU-KSWRQPAISA-N
XLogP-0.73
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid (CID 44562663) is (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C2=CC(=O)C=CC2=O)O[C@H](C(=O)O)[C@H]1OC(C)=O.
What is the InChIKey of (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid?
The InChIKey is AHHKPAGDGPKBKU-KSWRQPAISA-N. The full InChI is InChI=1S/C18H18O11/c1-7(19)26-14-13(11-6-10(22)4-5-12(11)23)29-17(18(24)25)16(28-9(3)21)15(14)27-8(2)20/h4-6,13-17H,1-3H3,(H,24,25)/t13-,14-,15+,16-,17-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid?
(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid has a molecular weight of 410.33 g/mol, XLogP of -0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxane-2-carboxylic acid is sourced from PubChem (CID 44562663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).