[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H26O6 — CID 58785730

IUPAC[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OC(C)(C)C1C2COC3C2OC1C3OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C20H26O6/c1-9(21)26-20(2,3)14-13-8-23-17-15(13)24-16(14)18(17)25-19(22)12-7-10-4-5-11(12)6-10/h4-5,10-18H,6-8H2,1-3H3
InChIKeyTVMHYHVIDDSUAU-UHFFFAOYSA-N
MW362.42 g/mol
LogP1.86
Rot. Bonds4

About [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58785730) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58785730
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OC(C)(C)C1C2COC3C2OC1C3OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C20H26O6/c1-9(21)26-20(2,3)14-13-8-23-17-15(13)24-16(14)18(17)25-19(22)12-7-10-4-5-11(12)6-10/h4-5,10-18H,6-8H2,1-3H3
InChIKeyTVMHYHVIDDSUAU-UHFFFAOYSA-N
XLogP1.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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 [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58785730) is [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(=O)OC(C)(C)C1C2COC3C2OC1C3OC(=O)C1CC2C=CC1C2.
What is the InChIKey of [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is TVMHYHVIDDSUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-9(21)26-20(2,3)14-13-8-23-17-15(13)24-16(14)18(17)25-19(22)12-7-10-4-5-11(12)6-10/h4-5,10-18H,6-8H2,1-3H3.
What are the key properties of [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58785730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).