(3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate

C23H24O4 — CID 155068990

IUPAC(3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate
SMILESC=CC(=O)OC1C2OCC(CC1(Cc1ccccc1)Cc1ccccc1)O2
InChIInChI=1S/C23H24O4/c1-2-20(24)27-21-22-25-16-19(26-22)15-23(21,13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h2-12,19,21-22H,1,13-16H2
InChIKeyMSWBZHNWALTBNA-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.70
Rot. Bonds6

About (3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate

(3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate (PubChem CID 155068990) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is (3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate.

Molecular Properties

Compound Name(3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate
PubChem CID155068990
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name(3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate
SMILESC=CC(=O)OC1C2OCC(CC1(Cc1ccccc1)Cc1ccccc1)O2
InChIInChI=1S/C23H24O4/c1-2-20(24)27-21-22-25-16-19(26-22)15-23(21,13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h2-12,19,21-22H,1,13-16H2
InChIKeyMSWBZHNWALTBNA-UHFFFAOYSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate?
The IUPAC name of (3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate (CID 155068990) is (3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate.
What is the SMILES notation for (3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate?
The canonical SMILES for (3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate is C=CC(=O)OC1C2OCC(CC1(Cc1ccccc1)Cc1ccccc1)O2.
What is the InChIKey of (3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate?
The InChIKey is MSWBZHNWALTBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-2-20(24)27-21-22-25-16-19(26-22)15-23(21,13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h2-12,19,21-22H,1,13-16H2.
What are the key properties of (3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate?
(3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate is sourced from PubChem (CID 155068990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).