(1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol

C10H14O4 — CID 135042099

IUPAC(1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol
SMILESO[C@@H]1C=C[C@@]23OCC[C@@H](CO[C@@H]2C1)O3
InChIInChI=1S/C10H14O4/c11-7-1-3-10-9(5-7)12-6-8(14-10)2-4-13-10/h1,3,7-9,11H,2,4-6H2/t7-,8+,9-,10+/m1/s1
InChIKeyZJUPVHCCLOQEBE-RGOKHQFPSA-N
MW198.22 g/mol
LogP0.21
Rot. Bonds

About (1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol

(1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol (PubChem CID 135042099) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol.

Molecular Properties

Compound Name(1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol
PubChem CID135042099
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol
SMILESO[C@@H]1C=C[C@@]23OCC[C@@H](CO[C@@H]2C1)O3
InChIInChI=1S/C10H14O4/c11-7-1-3-10-9(5-7)12-6-8(14-10)2-4-13-10/h1,3,7-9,11H,2,4-6H2/t7-,8+,9-,10+/m1/s1
InChIKeyZJUPVHCCLOQEBE-RGOKHQFPSA-N
XLogP0.21
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol with MolForge

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Related Compounds

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(1,4-dihydroxycyclopent-2-en-1-yl) acetate
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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol?
The IUPAC name of (1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol (CID 135042099) is (1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol.
What is the SMILES notation for (1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol?
The canonical SMILES for (1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol is O[C@@H]1C=C[C@@]23OCC[C@@H](CO[C@@H]2C1)O3.
What is the InChIKey of (1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol?
The InChIKey is ZJUPVHCCLOQEBE-RGOKHQFPSA-N. The full InChI is InChI=1S/C10H14O4/c11-7-1-3-10-9(5-7)12-6-8(14-10)2-4-13-10/h1,3,7-9,11H,2,4-6H2/t7-,8+,9-,10+/m1/s1.
What are the key properties of (1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol?
(1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol has a molecular weight of 198.22 g/mol, XLogP of 0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-ol is sourced from PubChem (CID 135042099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).