3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid

C32H30O15 — CID 162969272

IUPAC3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid
SMILESO=C(O)CC(=O)OCC1OC(O)C(OOc2cc3c(cc2Cc2cccc(O)c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C1O
InChIInChI=1S/C32H30O15/c33-16-3-1-2-14(5-16)4-15-6-21-18(30-19(11-40-21)17-7-23-24(43-13-42-23)9-22(17)44-30)8-20(15)46-47-31-29(38)28(37)25(45-32(31)39)12-41-27(36)10-26(34)35/h1-3,5-9,19,25,28-33,37-39H,4,10-13H2,(H,34,35)
InChIKeyDTNYZTURCKWHEN-UHFFFAOYSA-N
MW654.58 g/mol
LogP1.46
Rot. Bonds9

About 3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid (PubChem CID 162969272) has the molecular formula C32H30O15 and a molecular weight of 654.58 g/mol. Its IUPAC name is 3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid
PubChem CID162969272
Molecular FormulaC32H30O15
Molecular Weight654.58 g/mol
Exact Mass654.16
IUPAC Name3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid
SMILESO=C(O)CC(=O)OCC1OC(O)C(OOc2cc3c(cc2Cc2cccc(O)c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C1O
InChIInChI=1S/C32H30O15/c33-16-3-1-2-14(5-16)4-15-6-21-18(30-19(11-40-21)17-7-23-24(43-13-42-23)9-22(17)44-30)8-20(15)46-47-31-29(38)28(37)25(45-32(31)39)12-41-27(36)10-26(34)35/h1-3,5-9,19,25,28-33,37-39H,4,10-13H2,(H,34,35)
InChIKeyDTNYZTURCKWHEN-UHFFFAOYSA-N
XLogP1.46
TPSA209.13 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.58
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid (CID 162969272) is 3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid is O=C(O)CC(=O)OCC1OC(O)C(OOc2cc3c(cc2Cc2cccc(O)c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C1O.
What is the InChIKey of 3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid?
The InChIKey is DTNYZTURCKWHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O15/c33-16-3-1-2-14(5-16)4-15-6-21-18(30-19(11-40-21)17-7-23-24(43-13-42-23)9-22(17)44-30)8-20(15)46-47-31-29(38)28(37)25(45-32(31)39)12-41-27(36)10-26(34)35/h1-3,5-9,19,25,28-33,37-39H,4,10-13H2,(H,34,35).
What are the key properties of 3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid?
3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 654.58 g/mol, XLogP of 1.46, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[3,4,6-trihydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-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-yl]peroxy]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162969272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).