2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid

C25H38Cl2O7 — CID 20679918

IUPAC2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid
SMILESCC(C)(CC(Cl)(C(=O)OC1CCCCO1)C(C)(Cl)C(=O)O)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C25H38Cl2O7/c1-21(2,19(30)33-16-13-15-10-11-23(16,5)22(15,3)4)14-25(27,24(6,26)18(28)29)20(31)34-17-9-7-8-12-32-17/h15-17H,7-14H2,1-6H3,(H,28,29)
InChIKeyHFTPOSAUTSHIGT-UHFFFAOYSA-N
MW521.48 g/mol
LogP5.29
Rot. Bonds8

About 2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid

2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid (PubChem CID 20679918) has the molecular formula C25H38Cl2O7 and a molecular weight of 521.48 g/mol. Its IUPAC name is 2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid.

Molecular Properties

Compound Name2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid
PubChem CID20679918
Molecular FormulaC25H38Cl2O7
Molecular Weight521.48 g/mol
Exact Mass520.20
IUPAC Name2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid
SMILESCC(C)(CC(Cl)(C(=O)OC1CCCCO1)C(C)(Cl)C(=O)O)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C25H38Cl2O7/c1-21(2,19(30)33-16-13-15-10-11-23(16,5)22(15,3)4)14-25(27,24(6,26)18(28)29)20(31)34-17-9-7-8-12-32-17/h15-17H,7-14H2,1-6H3,(H,28,29)
InChIKeyHFTPOSAUTSHIGT-UHFFFAOYSA-N
XLogP5.29
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid?
The IUPAC name of 2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid (CID 20679918) is 2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid.
What is the SMILES notation for 2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid?
The canonical SMILES for 2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid is CC(C)(CC(Cl)(C(=O)OC1CCCCO1)C(C)(Cl)C(=O)O)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid?
The InChIKey is HFTPOSAUTSHIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38Cl2O7/c1-21(2,19(30)33-16-13-15-10-11-23(16,5)22(15,3)4)14-25(27,24(6,26)18(28)29)20(31)34-17-9-7-8-12-32-17/h15-17H,7-14H2,1-6H3,(H,28,29).
What are the key properties of 2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid?
2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid has a molecular weight of 521.48 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-2,5,5-trimethyl-3-(oxan-2-yloxycarbonyl)-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid is sourced from PubChem (CID 20679918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).