tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate

C34H40O14 — CID 19982981

IUPACtert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc2c(c1OC(=O)OC(C)(C)C)C(=O)c1c(OC(=O)OC(C)(C)C)ccc(OC(=O)OC(C)(C)C)c1C2=O
InChIInChI=1S/C34H40O14/c1-31(2,3)45-27(37)41-18-15-16-19(42-28(38)46-32(4,5)6)23-22(18)24(35)17-13-14-20(43-29(39)47-33(7,8)9)26(21(17)25(23)36)44-30(40)48-34(10,11)12/h13-16H,1-12H3
InChIKeyPOWGPWGNAVMEOQ-UHFFFAOYSA-N
MW672.68 g/mol
LogP7.72
Rot. Bonds4

About tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate

tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate (PubChem CID 19982981) has the molecular formula C34H40O14 and a molecular weight of 672.68 g/mol. Its IUPAC name is tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate
PubChem CID19982981
Molecular FormulaC34H40O14
Molecular Weight672.68 g/mol
Exact Mass672.24
IUPAC Nametert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc2c(c1OC(=O)OC(C)(C)C)C(=O)c1c(OC(=O)OC(C)(C)C)ccc(OC(=O)OC(C)(C)C)c1C2=O
InChIInChI=1S/C34H40O14/c1-31(2,3)45-27(37)41-18-15-16-19(42-28(38)46-32(4,5)6)23-22(18)24(35)17-13-14-20(43-29(39)47-33(7,8)9)26(21(17)25(23)36)44-30(40)48-34(10,11)12/h13-16H,1-12H3
InChIKeyPOWGPWGNAVMEOQ-UHFFFAOYSA-N
XLogP7.72
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.68
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate?
The IUPAC name of tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate (CID 19982981) is tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate is CC(C)(C)OC(=O)Oc1ccc2c(c1OC(=O)OC(C)(C)C)C(=O)c1c(OC(=O)OC(C)(C)C)ccc(OC(=O)OC(C)(C)C)c1C2=O.
What is the InChIKey of tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate?
The InChIKey is POWGPWGNAVMEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O14/c1-31(2,3)45-27(37)41-18-15-16-19(42-28(38)46-32(4,5)6)23-22(18)24(35)17-13-14-20(43-29(39)47-33(7,8)9)26(21(17)25(23)36)44-30(40)48-34(10,11)12/h13-16H,1-12H3.
What are the key properties of tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate?
tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate has a molecular weight of 672.68 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate is sourced from PubChem (CID 19982981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).