2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid

C29H40Cl4O10 — CID 20679920

IUPAC2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)C(Cl)(CC(C)(C(=O)OC2CCCCO2)C2(Cl)C(=O)OC(=O)C2(C)Cl)C(C)(Cl)C(=O)O)C1
InChIInChI=1S/C29H40Cl4O10/c1-15(2)17-11-10-16(3)13-18(17)41-23(38)28(32,26(5,30)20(34)35)14-25(4,21(36)42-19-9-7-8-12-40-19)29(33)24(39)43-22(37)27(29,6)31/h15-19H,7-14H2,1-6H3,(H,34,35)
InChIKeyPUCTVRBPEDIJOC-UHFFFAOYSA-N
MW690.44 g/mol
LogP5.57
Rot. Bonds10

About 2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid

2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid (PubChem CID 20679920) has the molecular formula C29H40Cl4O10 and a molecular weight of 690.44 g/mol. Its IUPAC name is 2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid
PubChem CID20679920
Molecular FormulaC29H40Cl4O10
Molecular Weight690.44 g/mol
Exact Mass688.14
IUPAC Name2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)C(Cl)(CC(C)(C(=O)OC2CCCCO2)C2(Cl)C(=O)OC(=O)C2(C)Cl)C(C)(Cl)C(=O)O)C1
InChIInChI=1S/C29H40Cl4O10/c1-15(2)17-11-10-16(3)13-18(17)41-23(38)28(32,26(5,30)20(34)35)14-25(4,21(36)42-19-9-7-8-12-40-19)29(33)24(39)43-22(37)27(29,6)31/h15-19H,7-14H2,1-6H3,(H,34,35)
InChIKeyPUCTVRBPEDIJOC-UHFFFAOYSA-N
XLogP5.57
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.44
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid?
The IUPAC name of 2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid (CID 20679920) is 2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid.
What is the SMILES notation for 2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid?
The canonical SMILES for 2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid is CC1CCC(C(C)C)C(OC(=O)C(Cl)(CC(C)(C(=O)OC2CCCCO2)C2(Cl)C(=O)OC(=O)C2(C)Cl)C(C)(Cl)C(=O)O)C1.
What is the InChIKey of 2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid?
The InChIKey is PUCTVRBPEDIJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Cl4O10/c1-15(2)17-11-10-16(3)13-18(17)41-23(38)28(32,26(5,30)20(34)35)14-25(4,21(36)42-19-9-7-8-12-40-19)29(33)24(39)43-22(37)27(29,6)31/h15-19H,7-14H2,1-6H3,(H,34,35).
What are the key properties of 2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid?
2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid has a molecular weight of 690.44 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-5-(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)-2,5-dimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid is sourced from PubChem (CID 20679920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).