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

C17H28O5 — CID 102339082

IUPAC[(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/[C@@H](O)C[C@@H](CO)[C@H]2CC(C)(C)[C@]12O
InChIInChI=1S/C17H28O5/c1-10-5-13(20)7-12(9-18)14-8-16(3,4)17(14,21)15(6-10)22-11(2)19/h5,12-15,18,20-21H,6-9H2,1-4H3/b10-5+/t12-,13+,14+,15-,17+/m0/s1
InChIKeyUUDOJZGKNSEPLY-QGUQUUFPSA-N
MW312.41 g/mol
LogP1.40
Rot. Bonds2

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

[(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate (PubChem CID 102339082) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate.

Molecular Properties

Compound Name[(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate
PubChem CID102339082
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/[C@@H](O)C[C@@H](CO)[C@H]2CC(C)(C)[C@]12O
InChIInChI=1S/C17H28O5/c1-10-5-13(20)7-12(9-18)14-8-16(3,4)17(14,21)15(6-10)22-11(2)19/h5,12-15,18,20-21H,6-9H2,1-4H3/b10-5+/t12-,13+,14+,15-,17+/m0/s1
InChIKeyUUDOJZGKNSEPLY-QGUQUUFPSA-N
XLogP1.40
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate?
The IUPAC name of [(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate (CID 102339082) is [(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate.
What is the SMILES notation for [(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate?
The canonical SMILES for [(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate is CC(=O)O[C@H]1C/C(C)=C/[C@@H](O)C[C@@H](CO)[C@H]2CC(C)(C)[C@]12O.
What is the InChIKey of [(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate?
The InChIKey is UUDOJZGKNSEPLY-QGUQUUFPSA-N. The full InChI is InChI=1S/C17H28O5/c1-10-5-13(20)7-12(9-18)14-8-16(3,4)17(14,21)15(6-10)22-11(2)19/h5,12-15,18,20-21H,6-9H2,1-4H3/b10-5+/t12-,13+,14+,15-,17+/m0/s1.
What are the key properties of [(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate?
[(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate has a molecular weight of 312.41 g/mol, XLogP of 1.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4E,6S,8R,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate is sourced from PubChem (CID 102339082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).