(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate

C20H20O6 — CID 156632254

IUPAC(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate
SMILESCc1ccc2c(c1)C(=O)c1ccccc1C2(OO)OC(=O)OCC(C)C
InChIInChI=1S/C20H20O6/c1-12(2)11-24-19(22)25-20(26-23)16-7-5-4-6-14(16)18(21)15-10-13(3)8-9-17(15)20/h4-10,12,23H,11H2,1-3H3
InChIKeySSAACSHZBYCQSW-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.04
Rot. Bonds4

About (9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate

(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate (PubChem CID 156632254) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate.

Molecular Properties

Compound Name(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate
PubChem CID156632254
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate
SMILESCc1ccc2c(c1)C(=O)c1ccccc1C2(OO)OC(=O)OCC(C)C
InChIInChI=1S/C20H20O6/c1-12(2)11-24-19(22)25-20(26-23)16-7-5-4-6-14(16)18(21)15-10-13(3)8-9-17(15)20/h4-10,12,23H,11H2,1-3H3
InChIKeySSAACSHZBYCQSW-UHFFFAOYSA-N
XLogP4.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one
CID 156632250
methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate
CID 156632186
ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate
CID 156632096
(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate
CID 156632122
ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
CID 156632204
10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one
CID 156632293
(2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
CID 156632120
10-hydroperoxy-10-methoxyanthracen-9-one
CID 12601747
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate
CID 156632242
10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one
CID 156632281
[2,3-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239613
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate
CID 156632288

Frequently Asked Questions

What is the IUPAC name of (9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate?
The IUPAC name of (9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate (CID 156632254) is (9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate.
What is the SMILES notation for (9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate?
The canonical SMILES for (9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate is Cc1ccc2c(c1)C(=O)c1ccccc1C2(OO)OC(=O)OCC(C)C.
What is the InChIKey of (9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate?
The InChIKey is SSAACSHZBYCQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-12(2)11-24-19(22)25-20(26-23)16-7-5-4-6-14(16)18(21)15-10-13(3)8-9-17(15)20/h4-10,12,23H,11H2,1-3H3.
What are the key properties of (9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate?
(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate has a molecular weight of 356.37 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate is sourced from PubChem (CID 156632254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).