(3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate

C34H32O12 — CID 54509493

IUPAC(3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cc2c3cc(OC(C)=O)c(OC(C)=O)cc3c3cc(OC(C)=O)c(OC(C)=O)cc3c2cc1OC(C)=O
InChIInChI=1S/C34H32O12/c1-9-34(7,8)33(40)46-32-15-26-24-13-30(44-19(5)38)28(42-17(3)36)11-22(24)21-10-27(41-16(2)35)29(43-18(4)37)12-23(21)25(26)14-31(32)45-20(6)39/h10-15H,9H2,1-8H3
InChIKeyYICOEQUTZGNHOP-UHFFFAOYSA-N
MW632.62 g/mol
LogP6.11
Rot. Bonds8

About (3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate

(3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate (PubChem CID 54509493) has the molecular formula C34H32O12 and a molecular weight of 632.62 g/mol. Its IUPAC name is (3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate
PubChem CID54509493
Molecular FormulaC34H32O12
Molecular Weight632.62 g/mol
Exact Mass632.19
IUPAC Name(3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cc2c3cc(OC(C)=O)c(OC(C)=O)cc3c3cc(OC(C)=O)c(OC(C)=O)cc3c2cc1OC(C)=O
InChIInChI=1S/C34H32O12/c1-9-34(7,8)33(40)46-32-15-26-24-13-30(44-19(5)38)28(42-17(3)36)11-22(24)21-10-27(41-16(2)35)29(43-18(4)37)12-23(21)25(26)14-31(32)45-20(6)39/h10-15H,9H2,1-8H3
InChIKeyYICOEQUTZGNHOP-UHFFFAOYSA-N
XLogP6.11
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.62
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate (CID 54509493) is (3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1cc2c3cc(OC(C)=O)c(OC(C)=O)cc3c3cc(OC(C)=O)c(OC(C)=O)cc3c2cc1OC(C)=O.
What is the InChIKey of (3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate?
The InChIKey is YICOEQUTZGNHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O12/c1-9-34(7,8)33(40)46-32-15-26-24-13-30(44-19(5)38)28(42-17(3)36)11-22(24)21-10-27(41-16(2)35)29(43-18(4)37)12-23(21)25(26)14-31(32)45-20(6)39/h10-15H,9H2,1-8H3.
What are the key properties of (3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate?
(3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate has a molecular weight of 632.62 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 54509493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).