[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate

C20H22O11 — CID 11619012

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C2=CC(=O)C=CC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H22O11/c1-9(21)27-8-16-18(28-10(2)22)20(30-12(4)24)19(29-11(3)23)17(31-16)14-7-13(25)5-6-15(14)26/h5-7,16-20H,8H2,1-4H3/t16-,17+,18-,19+,20+/m1/s1
InChIKeyOHLZMWIDRXDQHP-RMMWZPCPSA-N
MW438.39 g/mol
LogP-0.25
Rot. Bonds6

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate (PubChem CID 11619012) has the molecular formula C20H22O11 and a molecular weight of 438.39 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate
PubChem CID11619012
Molecular FormulaC20H22O11
Molecular Weight438.39 g/mol
Exact Mass438.12
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C2=CC(=O)C=CC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H22O11/c1-9(21)27-8-16-18(28-10(2)22)20(30-12(4)24)19(29-11(3)23)17(31-16)14-7-13(25)5-6-15(14)26/h5-7,16-20H,8H2,1-4H3/t16-,17+,18-,19+,20+/m1/s1
InChIKeyOHLZMWIDRXDQHP-RMMWZPCPSA-N
XLogP-0.25
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate (CID 11619012) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C2=CC(=O)C=CC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is OHLZMWIDRXDQHP-RMMWZPCPSA-N. The full InChI is InChI=1S/C20H22O11/c1-9(21)27-8-16-18(28-10(2)22)20(30-12(4)24)19(29-11(3)23)17(31-16)14-7-13(25)5-6-15(14)26/h5-7,16-20H,8H2,1-4H3/t16-,17+,18-,19+,20+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 438.39 g/mol, XLogP of -0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11619012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).