[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C28H30O4 — CID 138514744

IUPAC[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(O[C@@H]1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2)C1CC2C=CC1C2
InChIInChI=1S/C28H30O4/c29-26(24-14-21-11-12-22(24)13-21)32-25-27-30-18-23(31-27)17-28(25,15-19-7-3-1-4-8-19)16-20-9-5-2-6-10-20/h1-12,21-25,27H,13-18H2/t21?,22?,23-,24?,25+,27+/m0/s1
InChIKeyPPYJHPKJCGLJQG-OBIKWZPDSA-N
MW430.54 g/mol
LogP4.73
Rot. Bonds6

About [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 138514744) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID138514744
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(O[C@@H]1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2)C1CC2C=CC1C2
InChIInChI=1S/C28H30O4/c29-26(24-14-21-11-12-22(24)13-21)32-25-27-30-18-23(31-27)17-28(25,15-19-7-3-1-4-8-19)16-20-9-5-2-6-10-20/h1-12,21-25,27H,13-18H2/t21?,22?,23-,24?,25+,27+/m0/s1
InChIKeyPPYJHPKJCGLJQG-OBIKWZPDSA-N
XLogP4.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-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 [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 138514744) is [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(O[C@@H]1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2)C1CC2C=CC1C2.
What is the InChIKey of [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PPYJHPKJCGLJQG-OBIKWZPDSA-N. The full InChI is InChI=1S/C28H30O4/c29-26(24-14-21-11-12-22(24)13-21)32-25-27-30-18-23(31-27)17-28(25,15-19-7-3-1-4-8-19)16-20-9-5-2-6-10-20/h1-12,21-25,27H,13-18H2/t21?,22?,23-,24?,25+,27+/m0/s1.
What are the key properties of [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 430.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 138514744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).