[(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate

C17H26O5 — CID 122182610

IUPAC[(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/[C@@H](O)/C=C(/CO)[C@H]2CC(C)(C)[C@]12O
InChIInChI=1S/C17H26O5/c1-10-5-13(20)7-12(9-18)14-8-16(3,4)17(14,21)15(6-10)22-11(2)19/h5,7,13-15,18,20-21H,6,8-9H2,1-4H3/b10-5+,12-7-/t13-,14-,15+,17-/m1/s1
InChIKeyJXNSIQJORMRVGC-KEPWLTFJSA-N
MW310.39 g/mol
LogP1.32
Rot. Bonds2

About [(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate

[(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate (PubChem CID 122182610) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate.

Molecular Properties

Compound Name[(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate
PubChem CID122182610
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/[C@@H](O)/C=C(/CO)[C@H]2CC(C)(C)[C@]12O
InChIInChI=1S/C17H26O5/c1-10-5-13(20)7-12(9-18)14-8-16(3,4)17(14,21)15(6-10)22-11(2)19/h5,7,13-15,18,20-21H,6,8-9H2,1-4H3/b10-5+,12-7-/t13-,14-,15+,17-/m1/s1
InChIKeyJXNSIQJORMRVGC-KEPWLTFJSA-N
XLogP1.32
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate?
The IUPAC name of [(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate (CID 122182610) is [(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate.
What is the SMILES notation for [(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate?
The canonical SMILES for [(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate is CC(=O)O[C@H]1C/C(C)=C/[C@@H](O)/C=C(/CO)[C@H]2CC(C)(C)[C@]12O.
What is the InChIKey of [(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate?
The InChIKey is JXNSIQJORMRVGC-KEPWLTFJSA-N. The full InChI is InChI=1S/C17H26O5/c1-10-5-13(20)7-12(9-18)14-8-16(3,4)17(14,21)15(6-10)22-11(2)19/h5,7,13-15,18,20-21H,6,8-9H2,1-4H3/b10-5+,12-7-/t13-,14-,15+,17-/m1/s1.
What are the key properties of [(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate?
[(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate has a molecular weight of 310.39 g/mol, XLogP of 1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate is sourced from PubChem (CID 122182610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).