2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol

C25H30O5 — CID 85359119

IUPAC2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESC=CC1(O)CCC2(C)OC(COCc3ccccc3)C1(COCc1ccccc1)O2
InChIInChI=1S/C25H30O5/c1-3-24(26)15-14-23(2)29-22(18-27-16-20-10-6-4-7-11-20)25(24,30-23)19-28-17-21-12-8-5-9-13-21/h3-13,22,26H,1,14-19H2,2H3
InChIKeyKZFVGXSPBASYSE-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.00
Rot. Bonds9

About 2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol

2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 85359119) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID85359119
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESC=CC1(O)CCC2(C)OC(COCc3ccccc3)C1(COCc1ccccc1)O2
InChIInChI=1S/C25H30O5/c1-3-24(26)15-14-23(2)29-22(18-27-16-20-10-6-4-7-11-20)25(24,30-23)19-28-17-21-12-8-5-9-13-21/h3-13,22,26H,1,14-19H2,2H3
InChIKeyKZFVGXSPBASYSE-UHFFFAOYSA-N
XLogP4.00
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of 2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 85359119) is 2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for 2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for 2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol is C=CC1(O)CCC2(C)OC(COCc3ccccc3)C1(COCc1ccccc1)O2.
What is the InChIKey of 2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is KZFVGXSPBASYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-3-24(26)15-14-23(2)29-22(18-27-16-20-10-6-4-7-11-20)25(24,30-23)19-28-17-21-12-8-5-9-13-21/h3-13,22,26H,1,14-19H2,2H3.
What are the key properties of 2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol?
2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 410.51 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 85359119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).