(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate

C23H34O7 — CID 20783107

IUPAC(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate
SMILESCCC1(OC(=O)C(C)C2C(=O)OC(=O)C2C(C)OCCO)CC2CC1C1CCCC21
InChIInChI=1S/C23H34O7/c1-4-23(11-14-10-17(23)16-7-5-6-15(14)16)30-20(25)12(2)18-19(13(3)28-9-8-24)22(27)29-21(18)26/h12-19,24H,4-11H2,1-3H3
InChIKeyQCWGHRJXPWVXFO-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.48
Rot. Bonds8

About (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate (PubChem CID 20783107) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate.

Molecular Properties

Compound Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate
PubChem CID20783107
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate
SMILESCCC1(OC(=O)C(C)C2C(=O)OC(=O)C2C(C)OCCO)CC2CC1C1CCCC21
InChIInChI=1S/C23H34O7/c1-4-23(11-14-10-17(23)16-7-5-6-15(14)16)30-20(25)12(2)18-19(13(3)28-9-8-24)22(27)29-21(18)26/h12-19,24H,4-11H2,1-3H3
InChIKeyQCWGHRJXPWVXFO-UHFFFAOYSA-N
XLogP2.48
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate;methane
CID 157070351
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
CID 58823592
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18346406
2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 154992443
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21349242
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate
CID 90805182
butan-2-yloxycyclohexane;3,4-dimethyloxolane-2,5-dione;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
CID 161449014
(8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate
CID 144994512
CID 147064246
CID 147064246
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate
CID 90731930
8-(2-propan-2-yloxyethyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 115002008
8-ethyltricyclo[5.2.1.02,6]decan-8-ol
CID 13386822

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate?
The IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate (CID 20783107) is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate.
What is the SMILES notation for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate?
The canonical SMILES for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate is CCC1(OC(=O)C(C)C2C(=O)OC(=O)C2C(C)OCCO)CC2CC1C1CCCC21.
What is the InChIKey of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate?
The InChIKey is QCWGHRJXPWVXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O7/c1-4-23(11-14-10-17(23)16-7-5-6-15(14)16)30-20(25)12(2)18-19(13(3)28-9-8-24)22(27)29-21(18)26/h12-19,24H,4-11H2,1-3H3.
What are the key properties of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate?
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate has a molecular weight of 422.52 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate is sourced from PubChem (CID 20783107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).