(1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate

C11H14O7 — CID 123984493

IUPAC(1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1C(O)CC2(O)CC1OC2=O
InChIInChI=1S/C11H14O7/c1-2-3-16-10(14)18-8-6(12)4-11(15)5-7(8)17-9(11)13/h2,6-8,12,15H,1,3-5H2
InChIKeyTVYPOYDFLNQQKK-UHFFFAOYSA-N
MW258.23 g/mol
LogP-0.49
Rot. Bonds3

About (1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate

(1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate (PubChem CID 123984493) has the molecular formula C11H14O7 and a molecular weight of 258.23 g/mol. Its IUPAC name is (1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate.

Molecular Properties

Compound Name(1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate
PubChem CID123984493
Molecular FormulaC11H14O7
Molecular Weight258.23 g/mol
Exact Mass258.07
IUPAC Name(1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1C(O)CC2(O)CC1OC2=O
InChIInChI=1S/C11H14O7/c1-2-3-16-10(14)18-8-6(12)4-11(15)5-7(8)17-9(11)13/h2,6-8,12,15H,1,3-5H2
InChIKeyTVYPOYDFLNQQKK-UHFFFAOYSA-N
XLogP-0.49
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate?
The IUPAC name of (1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate (CID 123984493) is (1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate.
What is the SMILES notation for (1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate?
The canonical SMILES for (1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate is C=CCOC(=O)OC1C(O)CC2(O)CC1OC2=O.
What is the InChIKey of (1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate?
The InChIKey is TVYPOYDFLNQQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O7/c1-2-3-16-10(14)18-8-6(12)4-11(15)5-7(8)17-9(11)13/h2,6-8,12,15H,1,3-5H2.
What are the key properties of (1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate?
(1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate has a molecular weight of 258.23 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enyl carbonate is sourced from PubChem (CID 123984493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).