[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate

C22H25NO12 — CID 59350302

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate
SMILESCC(C)(C)OC(=O)NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H25NO12/c1-22(2,3)35-21(32)23-8-12(34-20(31)11-6-15(26)18(29)16(27)7-11)9-33-19(30)10-4-13(24)17(28)14(25)5-10/h4-7,12,24-29H,8-9H2,1-3H3,(H,23,32)
InChIKeyAOGMJFCXXKZZFA-UHFFFAOYSA-N
MW495.44 g/mol
LogP1.83
Rot. Bonds7

About [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate

[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate (PubChem CID 59350302) has the molecular formula C22H25NO12 and a molecular weight of 495.44 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate
PubChem CID59350302
Molecular FormulaC22H25NO12
Molecular Weight495.44 g/mol
Exact Mass495.14
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate
SMILESCC(C)(C)OC(=O)NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H25NO12/c1-22(2,3)35-21(32)23-8-12(34-20(31)11-6-15(26)18(29)16(27)7-11)9-33-19(30)10-4-13(24)17(28)14(25)5-10/h4-7,12,24-29H,8-9H2,1-3H3,(H,23,32)
InChIKeyAOGMJFCXXKZZFA-UHFFFAOYSA-N
XLogP1.83
TPSA212.31 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500495.44
LogP ≤ 51.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate (CID 59350302) is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate is CC(C)(C)OC(=O)NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate?
The InChIKey is AOGMJFCXXKZZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO12/c1-22(2,3)35-21(32)23-8-12(34-20(31)11-6-15(26)18(29)16(27)7-11)9-33-19(30)10-4-13(24)17(28)14(25)5-10/h4-7,12,24-29H,8-9H2,1-3H3,(H,23,32).
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate?
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate has a molecular weight of 495.44 g/mol, XLogP of 1.83, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 59350302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).