[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate

C22H22O6 — CID 70171082

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate
SMILESCC(C)(C)OC(=O)OC1C2C=CC(O2)C1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C22H22O6/c1-22(2,3)28-21(24)27-19-17-12-11-16(25-17)18(19)26-20(23)15-10-6-8-13-7-4-5-9-14(13)15/h4-12,16-19H,1-3H3
InChIKeyNOYBKWKQURPGIG-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.02
Rot. Bonds3

About [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate

[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate (PubChem CID 70171082) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate
PubChem CID70171082
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate
SMILESCC(C)(C)OC(=O)OC1C2C=CC(O2)C1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C22H22O6/c1-22(2,3)28-21(24)27-19-17-12-11-16(25-17)18(19)26-20(23)15-10-6-8-13-7-4-5-9-14(13)15/h4-12,16-19H,1-3H3
InChIKeyNOYBKWKQURPGIG-UHFFFAOYSA-N
XLogP4.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate (CID 70171082) is [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate is CC(C)(C)OC(=O)OC1C2C=CC(O2)C1OC(=O)c1cccc2ccccc12.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate?
The InChIKey is NOYBKWKQURPGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-22(2,3)28-21(24)27-19-17-12-11-16(25-17)18(19)26-20(23)15-10-6-8-13-7-4-5-9-14(13)15/h4-12,16-19H,1-3H3.
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate?
[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate has a molecular weight of 382.41 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 70171082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).