[7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate

C19H29ClO5 — CID 59571897

IUPAC[7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
SMILESCC1CCC2C1C(OC=CCl)C1(C(C)C)CC(OC(=O)CO)C2(C)O1
InChIInChI=1S/C19H29ClO5/c1-11(2)19-9-14(24-15(22)10-21)18(4,25-19)13-6-5-12(3)16(13)17(19)23-8-7-20/h7-8,11-14,16-17,21H,5-6,9-10H2,1-4H3
InChIKeyJULBUDGVLINRFG-UHFFFAOYSA-N
MW372.89 g/mol
LogP3.24
Rot. Bonds5

About [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate

[7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate (PubChem CID 59571897) has the molecular formula C19H29ClO5 and a molecular weight of 372.89 g/mol. Its IUPAC name is [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
PubChem CID59571897
Molecular FormulaC19H29ClO5
Molecular Weight372.89 g/mol
Exact Mass372.17
IUPAC Name[7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
SMILESCC1CCC2C1C(OC=CCl)C1(C(C)C)CC(OC(=O)CO)C2(C)O1
InChIInChI=1S/C19H29ClO5/c1-11(2)19-9-14(24-15(22)10-21)18(4,25-19)13-6-5-12(3)16(13)17(19)23-8-7-20/h7-8,11-14,16-17,21H,5-6,9-10H2,1-4H3
InChIKeyJULBUDGVLINRFG-UHFFFAOYSA-N
XLogP3.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.89
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?
The IUPAC name of [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate (CID 59571897) is [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate.
What is the SMILES notation for [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?
The canonical SMILES for [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate is CC1CCC2C1C(OC=CCl)C1(C(C)C)CC(OC(=O)CO)C2(C)O1.
What is the InChIKey of [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?
The InChIKey is JULBUDGVLINRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClO5/c1-11(2)19-9-14(24-15(22)10-21)18(4,25-19)13-6-5-12(3)16(13)17(19)23-8-7-20/h7-8,11-14,16-17,21H,5-6,9-10H2,1-4H3.
What are the key properties of [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?
[7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate has a molecular weight of 372.89 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate is sourced from PubChem (CID 59571897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).