(1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate

C24H26O6 — CID 135239804

IUPAC(1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate
SMILESCCCOC(=O)Oc1c2cccc(C)c2c(OC(=O)OCCC)c2cccc(C)c12
InChIInChI=1S/C24H26O6/c1-5-13-27-23(25)29-21-17-11-7-10-16(4)20(17)22(30-24(26)28-14-6-2)18-12-8-9-15(3)19(18)21/h7-12H,5-6,13-14H2,1-4H3
InChIKeyYHYQARHERJNHGZ-UHFFFAOYSA-N
MW410.47 g/mol
LogP6.46
Rot. Bonds6

About (1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate

(1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate (PubChem CID 135239804) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is (1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate.

Molecular Properties

Compound Name(1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate
PubChem CID135239804
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name(1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate
SMILESCCCOC(=O)Oc1c2cccc(C)c2c(OC(=O)OCCC)c2cccc(C)c12
InChIInChI=1S/C24H26O6/c1-5-13-27-23(25)29-21-17-11-7-10-16(4)20(17)22(30-24(26)28-14-6-2)18-12-8-9-15(3)19(18)21/h7-12H,5-6,13-14H2,1-4H3
InChIKeyYHYQARHERJNHGZ-UHFFFAOYSA-N
XLogP6.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239801
[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239802
(1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate
CID 135239670
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
propyl 2-(2,6-dimethylphenoxy)acetate
CID 71628034
propyl 3-(2,6-dimethylphenoxy)propanoate
CID 78862887
4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid
CID 150789872
(3-chlorophenyl) propyl carbonate
CID 91713194
propyl 2-methylbenzoate
CID 23432654
naphthalen-1-yl pentyl carbonate
CID 175011067
propyl 2-(2,6-dimethylanilino)acetate
CID 54052717
propyl 2-fluoro-6-methylbenzoate
CID 135122544

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate?
The IUPAC name of (1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate (CID 135239804) is (1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate.
What is the SMILES notation for (1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate?
The canonical SMILES for (1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate is CCCOC(=O)Oc1c2cccc(C)c2c(OC(=O)OCCC)c2cccc(C)c12.
What is the InChIKey of (1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate?
The InChIKey is YHYQARHERJNHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6/c1-5-13-27-23(25)29-21-17-11-7-10-16(4)20(17)22(30-24(26)28-14-6-2)18-12-8-9-15(3)19(18)21/h7-12H,5-6,13-14H2,1-4H3.
What are the key properties of (1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate?
(1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate has a molecular weight of 410.47 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate is sourced from PubChem (CID 135239804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).