(1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol

C13H20O5 — CID 102019722

IUPAC(1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol
SMILESCC1(C)OC[C@H]2OC[C@@H]3C(CO)=C[C@H](O)[C@@H]3[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-13(2)17-6-10-12(18-13)11-8(5-16-10)7(4-14)3-9(11)15/h3,8-12,14-15H,4-6H2,1-2H3/t8-,9+,10-,11-,12-/m1/s1
InChIKeyAWVZEDUTMBBSOJ-IYKVGLELSA-N
MW256.30 g/mol
LogP0.06
Rot. Bonds1

About (1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol

(1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol (PubChem CID 102019722) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol.

Molecular Properties

Compound Name(1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol
PubChem CID102019722
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol
SMILESCC1(C)OC[C@H]2OC[C@@H]3C(CO)=C[C@H](O)[C@@H]3[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-13(2)17-6-10-12(18-13)11-8(5-16-10)7(4-14)3-9(11)15/h3,8-12,14-15H,4-6H2,1-2H3/t8-,9+,10-,11-,12-/m1/s1
InChIKeyAWVZEDUTMBBSOJ-IYKVGLELSA-N
XLogP0.06
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol?
The IUPAC name of (1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol (CID 102019722) is (1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol.
What is the SMILES notation for (1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol?
The canonical SMILES for (1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol is CC1(C)OC[C@H]2OC[C@@H]3C(CO)=C[C@H](O)[C@@H]3[C@@H]2O1.
What is the InChIKey of (1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol?
The InChIKey is AWVZEDUTMBBSOJ-IYKVGLELSA-N. The full InChI is InChI=1S/C13H20O5/c1-13(2)17-6-10-12(18-13)11-8(5-16-10)7(4-14)3-9(11)15/h3,8-12,14-15H,4-6H2,1-2H3/t8-,9+,10-,11-,12-/m1/s1.
What are the key properties of (1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol?
(1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol has a molecular weight of 256.30 g/mol, XLogP of 0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6S,9R)-5-(hydroxymethyl)-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-3-ol is sourced from PubChem (CID 102019722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).