[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate

C20H24O11 — CID 14190702

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
SMILESCCC1C(=O)OC23C=CC4C(C(=O)OC5OC(CO)C(O)C(O)C5O)=COC(OC12)C43
InChIInChI=1S/C20H24O11/c1-2-7-15-20(31-17(7)26)4-3-8-9(6-27-18(29-15)11(8)20)16(25)30-19-14(24)13(23)12(22)10(5-21)28-19/h3-4,6-8,10-15,18-19,21-24H,2,5H2,1H3
InChIKeyDGNUDTLXTAPNCX-UHFFFAOYSA-N
MW440.40 g/mol
LogP-1.91
Rot. Bonds4

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate (PubChem CID 14190702) has the molecular formula C20H24O11 and a molecular weight of 440.40 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
PubChem CID14190702
Molecular FormulaC20H24O11
Molecular Weight440.40 g/mol
Exact Mass440.13
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
SMILESCCC1C(=O)OC23C=CC4C(C(=O)OC5OC(CO)C(O)C(O)C5O)=COC(OC12)C43
InChIInChI=1S/C20H24O11/c1-2-7-15-20(31-17(7)26)4-3-8-9(6-27-18(29-15)11(8)20)16(25)30-19-14(24)13(23)12(22)10(5-21)28-19/h3-4,6-8,10-15,18-19,21-24H,2,5H2,1H3
InChIKeyDGNUDTLXTAPNCX-UHFFFAOYSA-N
XLogP-1.91
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.40
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate (CID 14190702) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate is CCC1C(=O)OC23C=CC4C(C(=O)OC5OC(CO)C(O)C(O)C5O)=COC(OC12)C43.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate?
The InChIKey is DGNUDTLXTAPNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O11/c1-2-7-15-20(31-17(7)26)4-3-8-9(6-27-18(29-15)11(8)20)16(25)30-19-14(24)13(23)12(22)10(5-21)28-19/h3-4,6-8,10-15,18-19,21-24H,2,5H2,1H3.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate has a molecular weight of 440.40 g/mol, XLogP of -1.91, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate is sourced from PubChem (CID 14190702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).