[(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate

C17H28O4 — CID 5458902

IUPAC[(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H](C(C)(C)O)C[C@@H]1O
InChIInChI=1S/C17H28O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-16,19-20H,2,6-7,9-10H2,1,3-5H3/b11-8+/t14-,15+,16+/m1/s1
InChIKeyWAGDOKQHNWIHJF-UHITTWDOSA-N
MW296.41 g/mol
LogP2.74
Rot. Bonds2

About [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate

[(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate (PubChem CID 5458902) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate
PubChem CID5458902
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H](C(C)(C)O)C[C@@H]1O
InChIInChI=1S/C17H28O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-16,19-20H,2,6-7,9-10H2,1,3-5H3/b11-8+/t14-,15+,16+/m1/s1
InChIKeyWAGDOKQHNWIHJF-UHITTWDOSA-N
XLogP2.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate?
The IUPAC name of [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate (CID 5458902) is [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate?
The canonical SMILES for [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate is C=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H](C(C)(C)O)C[C@@H]1O.
What is the InChIKey of [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate?
The InChIKey is WAGDOKQHNWIHJF-UHITTWDOSA-N. The full InChI is InChI=1S/C17H28O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-16,19-20H,2,6-7,9-10H2,1,3-5H3/b11-8+/t14-,15+,16+/m1/s1.
What are the key properties of [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate?
[(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate has a molecular weight of 296.41 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate is sourced from PubChem (CID 5458902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).