2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate

C24H34O8 — CID 22898114

IUPAC2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate
SMILESC=C(O)C1CC2CC1C(C)C2C(CC1C(=O)OC(=O)C1C)C(=O)OCCC1OCCCO1
InChIInChI=1S/C24H34O8/c1-12-16-9-15(10-18(16)14(3)25)21(12)19(11-17-13(2)22(26)32-24(17)28)23(27)31-8-5-20-29-6-4-7-30-20/h12-13,15-21,25H,3-11H2,1-2H3
InChIKeyFYMCMJKINQJCOW-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.00
Rot. Bonds8

About 2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate

2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate (PubChem CID 22898114) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate.

Molecular Properties

Compound Name2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate
PubChem CID22898114
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate
SMILESC=C(O)C1CC2CC1C(C)C2C(CC1C(=O)OC(=O)C1C)C(=O)OCCC1OCCCO1
InChIInChI=1S/C24H34O8/c1-12-16-9-15(10-18(16)14(3)25)21(12)19(11-17-13(2)22(26)32-24(17)28)23(27)31-8-5-20-29-6-4-7-30-20/h12-13,15-21,25H,3-11H2,1-2H3
InChIKeyFYMCMJKINQJCOW-UHFFFAOYSA-N
XLogP3.00
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate with MolForge

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Related Compounds

5-[1-[2-(1,3-Dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 22898128
2-(1,3-Dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate;5-[1-[2-(1,3-dioxolan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane
CID 157553427

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate?
The IUPAC name of 2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate (CID 22898114) is 2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate.
What is the SMILES notation for 2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate?
The canonical SMILES for 2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate is C=C(O)C1CC2CC1C(C)C2C(CC1C(=O)OC(=O)C1C)C(=O)OCCC1OCCCO1.
What is the InChIKey of 2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate?
The InChIKey is FYMCMJKINQJCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O8/c1-12-16-9-15(10-18(16)14(3)25)21(12)19(11-17-13(2)22(26)32-24(17)28)23(27)31-8-5-20-29-6-4-7-30-20/h12-13,15-21,25H,3-11H2,1-2H3.
What are the key properties of 2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate?
2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate has a molecular weight of 450.53 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate is sourced from PubChem (CID 22898114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).