(10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate

C52H60O12 — CID 135239801

IUPAC(10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
SMILESCCCCOC(=O)Oc1c2cccc(C)c2c(OC(=O)OCCCC)c2cccc(C)c12.Cc1cccc2c(OC(=O)OCC(C)C)c3c(C)cccc3c(OC(=O)OCC(C)C)c12
InChIInChI=1S/2C26H30O6/c1-15(2)13-29-25(27)31-23-19-11-7-10-18(6)22(19)24(32-26(28)30-14-16(3)4)20-12-8-9-17(5)21(20)23;1-5-7-15-29-25(27)31-23-19-13-9-12-18(4)22(19)24(32-26(28)30-16-8-6-2)20-14-10-11-17(3)21(20)23/h7-12,15-16H,13-14H2,1-6H3;9-14H,5-8,15-16H2,1-4H3
InChIKeyVWFQIHYTHUGCSV-UHFFFAOYSA-N
MW877.04 g/mol
LogP14.19
Rot. Bonds14

About (10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate

(10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate (PubChem CID 135239801) has the molecular formula C52H60O12 and a molecular weight of 877.04 g/mol. Its IUPAC name is (10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name(10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
PubChem CID135239801
Molecular FormulaC52H60O12
Molecular Weight877.04 g/mol
Exact Mass876.41
IUPAC Name(10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
SMILESCCCCOC(=O)Oc1c2cccc(C)c2c(OC(=O)OCCCC)c2cccc(C)c12.Cc1cccc2c(OC(=O)OCC(C)C)c3c(C)cccc3c(OC(=O)OCC(C)C)c12
InChIInChI=1S/2C26H30O6/c1-15(2)13-29-25(27)31-23-19-11-7-10-18(6)22(19)24(32-26(28)30-14-16(3)4)20-12-8-9-17(5)21(20)23;1-5-7-15-29-25(27)31-23-19-13-9-12-18(4)22(19)24(32-26(28)30-16-8-6-2)20-14-10-11-17(3)21(20)23/h7-12,15-16H,13-14H2,1-6H3;9-14H,5-8,15-16H2,1-4H3
InChIKeyVWFQIHYTHUGCSV-UHFFFAOYSA-N
XLogP14.19
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.04
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239802
(1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate
CID 135239804
(2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate
CID 91704527
(1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate
CID 135239670
[2,3-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239613
2-methylpropyl pentyl carbonate;propane
CID 159689865
[2-methyl-3-(2-methylpropoxycarbonyloxy)phenyl] 2-methylpropyl carbonate
CID 6429237
ethanol;2-methylpropyl pentyl carbonate
CID 174542240
(4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate
CID 19886882
naphthalen-1-yl pentyl carbonate
CID 175011067
butyl 2-methoxypropyl carbonate
CID 87247456
1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
CID 139971649

Frequently Asked Questions

What is the IUPAC name of (10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate?
The IUPAC name of (10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate (CID 135239801) is (10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate.
What is the SMILES notation for (10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate?
The canonical SMILES for (10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate is CCCCOC(=O)Oc1c2cccc(C)c2c(OC(=O)OCCCC)c2cccc(C)c12.Cc1cccc2c(OC(=O)OCC(C)C)c3c(C)cccc3c(OC(=O)OCC(C)C)c12.
What is the InChIKey of (10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate?
The InChIKey is VWFQIHYTHUGCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H30O6/c1-15(2)13-29-25(27)31-23-19-11-7-10-18(6)22(19)24(32-26(28)30-14-16(3)4)20-12-8-9-17(5)21(20)23;1-5-7-15-29-25(27)31-23-19-13-9-12-18(4)22(19)24(32-26(28)30-16-8-6-2)20-14-10-11-17(3)21(20)23/h7-12,15-16H,13-14H2,1-6H3;9-14H,5-8,15-16H2,1-4H3.
What are the key properties of (10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate?
(10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate has a molecular weight of 877.04 g/mol, XLogP of 14.19, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate is sourced from PubChem (CID 135239801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).