1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate

C29H42Cl2O8 — CID 20680006

IUPAC1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate
SMILESCC(C)(CC(C)(CC1(Cl)C(=O)OC(=O)C1(C)Cl)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC1CCCCO1
InChIInChI=1S/C29H42Cl2O8/c1-24(2,20(32)38-19-10-8-9-13-36-19)15-26(5,16-29(31)23(35)39-22(34)28(29,7)30)21(33)37-18-14-17-11-12-27(18,6)25(17,3)4/h17-19H,8-16H2,1-7H3
InChIKeyWZGXEOIOOPTHGG-UHFFFAOYSA-N
MW589.55 g/mol
LogP5.69
Rot. Bonds8

About 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate

1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate (PubChem CID 20680006) has the molecular formula C29H42Cl2O8 and a molecular weight of 589.55 g/mol. Its IUPAC name is 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate
PubChem CID20680006
Molecular FormulaC29H42Cl2O8
Molecular Weight589.55 g/mol
Exact Mass588.23
IUPAC Name1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate
SMILESCC(C)(CC(C)(CC1(Cl)C(=O)OC(=O)C1(C)Cl)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC1CCCCO1
InChIInChI=1S/C29H42Cl2O8/c1-24(2,20(32)38-19-10-8-9-13-36-19)15-26(5,16-29(31)23(35)39-22(34)28(29,7)30)21(33)37-18-14-17-11-12-27(18,6)25(17,3)4/h17-19H,8-16H2,1-7H3
InChIKeyWZGXEOIOOPTHGG-UHFFFAOYSA-N
XLogP5.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate with MolForge

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Related Compounds

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
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
6-Chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
CID 20679965
1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate
CID 20680005
6-Chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane
CID 161385610

Frequently Asked Questions

What is the IUPAC name of 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate (CID 20680006) is 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate is CC(C)(CC(C)(CC1(Cl)C(=O)OC(=O)C1(C)Cl)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC1CCCCO1.
What is the InChIKey of 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate?
The InChIKey is WZGXEOIOOPTHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42Cl2O8/c1-24(2,20(32)38-19-10-8-9-13-36-19)15-26(5,16-29(31)23(35)39-22(34)28(29,7)30)21(33)37-18-14-17-11-12-27(18,6)25(17,3)4/h17-19H,8-16H2,1-7H3.
What are the key properties of 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate?
1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate has a molecular weight of 589.55 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(3,4-dichloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 20680006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).