1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate

C30H36O7 — CID 131972240

IUPAC1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(CC(C)C(=O)OCc1cccc2cc3ccccc3cc12)CC(C)(CC)C(=O)OCO
InChIInChI=1S/C30H36O7/c1-5-30(4,29(34)37-19-31)17-25(28(33)35-6-2)14-20(3)27(32)36-18-24-13-9-12-23-15-21-10-7-8-11-22(21)16-26(23)24/h7-13,15-16,20,25,31H,5-6,14,17-19H2,1-4H3
InChIKeyWVRSXUHYSHHJGH-UHFFFAOYSA-N
MW508.61 g/mol
LogP5.54
Rot. Bonds12

About 1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate

1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate (PubChem CID 131972240) has the molecular formula C30H36O7 and a molecular weight of 508.61 g/mol. Its IUPAC name is 1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate
PubChem CID131972240
Molecular FormulaC30H36O7
Molecular Weight508.61 g/mol
Exact Mass508.25
IUPAC Name1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(CC(C)C(=O)OCc1cccc2cc3ccccc3cc12)CC(C)(CC)C(=O)OCO
InChIInChI=1S/C30H36O7/c1-5-30(4,29(34)37-19-31)17-25(28(33)35-6-2)14-20(3)27(32)36-18-24-13-9-12-23-15-21-10-7-8-11-22(21)16-26(23)24/h7-13,15-16,20,25,31H,5-6,14,17-19H2,1-4H3
InChIKeyWVRSXUHYSHHJGH-UHFFFAOYSA-N
XLogP5.54
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate (CID 131972240) is 1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate is CCOC(=O)C(CC(C)C(=O)OCc1cccc2cc3ccccc3cc12)CC(C)(CC)C(=O)OCO.
What is the InChIKey of 1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate?
The InChIKey is WVRSXUHYSHHJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O7/c1-5-30(4,29(34)37-19-31)17-25(28(33)35-6-2)14-20(3)27(32)36-18-24-13-9-12-23-15-21-10-7-8-11-22(21)16-26(23)24/h7-13,15-16,20,25,31H,5-6,14,17-19H2,1-4H3.
What are the key properties of 1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate?
1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate has a molecular weight of 508.61 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 131972240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).