4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C10H16O5 — CID 123774712

IUPAC4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC=CC1C(O)C(O)C2(CO)COC1(C)O2
InChIInChI=1S/C10H16O5/c1-3-6-7(12)8(13)10(4-11)5-14-9(6,2)15-10/h3,6-8,11-13H,1,4-5H2,2H3
InChIKeyMXMPAKFZORCXQC-UHFFFAOYSA-N
MW216.23 g/mol
LogP-0.98
Rot. Bonds2

About 4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 123774712) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID123774712
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC=CC1C(O)C(O)C2(CO)COC1(C)O2
InChIInChI=1S/C10H16O5/c1-3-6-7(12)8(13)10(4-11)5-14-9(6,2)15-10/h3,6-8,11-13H,1,4-5H2,2H3
InChIKeyMXMPAKFZORCXQC-UHFFFAOYSA-N
XLogP-0.98
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of 4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 123774712) is 4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for 4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for 4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is C=CC1C(O)C(O)C2(CO)COC1(C)O2.
What is the InChIKey of 4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is MXMPAKFZORCXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-3-6-7(12)8(13)10(4-11)5-14-9(6,2)15-10/h3,6-8,11-13H,1,4-5H2,2H3.
What are the key properties of 4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 216.23 g/mol, XLogP of -0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-(hydroxymethyl)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 123774712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).