3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid

C25H24O14 — CID 162826363

IUPAC3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid
SMILESO=C(O)CC(=O)OCC1OC(O)C(OOc2ccc3c(c2)C2Oc4cc5c(cc4C2CO3)OCO5)C(O)C1O
InChIInChI=1S/C25H24O14/c26-19(27)6-20(28)33-8-18-21(29)22(30)24(25(31)37-18)39-38-10-1-2-14-12(3-10)23-13(7-32-14)11-4-16-17(35-9-34-16)5-15(11)36-23/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)
InChIKeyDQYQDWPWAOPOGI-UHFFFAOYSA-N
MW548.45 g/mol
LogP0.16
Rot. Bonds7

About 3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid (PubChem CID 162826363) has the molecular formula C25H24O14 and a molecular weight of 548.45 g/mol. Its IUPAC name is 3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid
PubChem CID162826363
Molecular FormulaC25H24O14
Molecular Weight548.45 g/mol
Exact Mass548.12
IUPAC Name3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid
SMILESO=C(O)CC(=O)OCC1OC(O)C(OOc2ccc3c(c2)C2Oc4cc5c(cc4C2CO3)OCO5)C(O)C1O
InChIInChI=1S/C25H24O14/c26-19(27)6-20(28)33-8-18-21(29)22(30)24(25(31)37-18)39-38-10-1-2-14-12(3-10)23-13(7-32-14)11-4-16-17(35-9-34-16)5-15(11)36-23/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)
InChIKeyDQYQDWPWAOPOGI-UHFFFAOYSA-N
XLogP0.16
TPSA188.90 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid (CID 162826363) is 3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid is O=C(O)CC(=O)OCC1OC(O)C(OOc2ccc3c(c2)C2Oc4cc5c(cc4C2CO3)OCO5)C(O)C1O.
What is the InChIKey of 3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid?
The InChIKey is DQYQDWPWAOPOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O14/c26-19(27)6-20(28)33-8-18-21(29)22(30)24(25(31)37-18)39-38-10-1-2-14-12(3-10)23-13(7-32-14)11-4-16-17(35-9-34-16)5-15(11)36-23/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27).
What are the key properties of 3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid?
3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid has a molecular weight of 548.45 g/mol, XLogP of 0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162826363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).