[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H28O7 — CID 66656891

IUPAC[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)OCC(C2OC3OC(C)(C)OC3C2OC(=O)C2CC3C=CC2C3)O1
InChIInChI=1S/C20H28O7/c1-19(2)22-9-13(25-19)14-15(16-18(24-14)27-20(3,4)26-16)23-17(21)12-8-10-5-6-11(12)7-10/h5-6,10-16,18H,7-9H2,1-4H3
InChIKeyOXDBVOKCBMYKFK-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.14
Rot. Bonds3

About [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 66656891) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID66656891
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)OCC(C2OC3OC(C)(C)OC3C2OC(=O)C2CC3C=CC2C3)O1
InChIInChI=1S/C20H28O7/c1-19(2)22-9-13(25-19)14-15(16-18(24-14)27-20(3,4)26-16)23-17(21)12-8-10-5-6-11(12)7-10/h5-6,10-16,18H,7-9H2,1-4H3
InChIKeyOXDBVOKCBMYKFK-UHFFFAOYSA-N
XLogP2.14
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 66656891) is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C)OCC(C2OC3OC(C)(C)OC3C2OC(=O)C2CC3C=CC2C3)O1.
What is the InChIKey of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OXDBVOKCBMYKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7/c1-19(2)22-9-13(25-19)14-15(16-18(24-14)27-20(3,4)26-16)23-17(21)12-8-10-5-6-11(12)7-10/h5-6,10-16,18H,7-9H2,1-4H3.
What are the key properties of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 66656891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).