8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol

C13H22O4 — CID 75368776

IUPAC8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol
SMILESCC(O)/C=C/C1(O)C2(C)COC1(C)CC(O)C2
InChIInChI=1S/C13H22O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9-10,14-16H,6-8H2,1-3H3/b5-4+
InChIKeyKCLMUIFNZXEZFL-SNAWJCMRSA-N
MW242.31 g/mol
LogP0.60
Rot. Bonds2

About 8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol

8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol (PubChem CID 75368776) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol.

Molecular Properties

Compound Name8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol
PubChem CID75368776
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol
SMILESCC(O)/C=C/C1(O)C2(C)COC1(C)CC(O)C2
InChIInChI=1S/C13H22O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9-10,14-16H,6-8H2,1-3H3/b5-4+
InChIKeyKCLMUIFNZXEZFL-SNAWJCMRSA-N
XLogP0.60
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol?
The IUPAC name of 8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol (CID 75368776) is 8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol.
What is the SMILES notation for 8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol?
The canonical SMILES for 8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol is CC(O)/C=C/C1(O)C2(C)COC1(C)CC(O)C2.
What is the InChIKey of 8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol?
The InChIKey is KCLMUIFNZXEZFL-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9-10,14-16H,6-8H2,1-3H3/b5-4+.
What are the key properties of 8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol?
8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol has a molecular weight of 242.31 g/mol, XLogP of 0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol is sourced from PubChem (CID 75368776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).