[(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate

C22H34O4 — CID 10832499

IUPAC[(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate
SMILESCC(=O)O[C@@H]1/C(C(C)C)=C\C=C(/C)CC/C=C(\C)CC[C@@H]2O[C@@]2(C)[C@H]1O
InChIInChI=1S/C22H34O4/c1-14(2)18-12-10-15(3)8-7-9-16(4)11-13-19-22(6,26-19)21(24)20(18)25-17(5)23/h9-10,12,14,19-21,24H,7-8,11,13H2,1-6H3/b15-10+,16-9+,18-12-/t19-,20+,21-,22+/m0/s1
InChIKeyUCGNKVNJSKHNBJ-BTTOAWNKSA-N
MW362.51 g/mol
LogP4.49
Rot. Bonds2

About [(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate

[(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate (PubChem CID 10832499) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate
PubChem CID10832499
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate
SMILESCC(=O)O[C@@H]1/C(C(C)C)=C\C=C(/C)CC/C=C(\C)CC[C@@H]2O[C@@]2(C)[C@H]1O
InChIInChI=1S/C22H34O4/c1-14(2)18-12-10-15(3)8-7-9-16(4)11-13-19-22(6,26-19)21(24)20(18)25-17(5)23/h9-10,12,14,19-21,24H,7-8,11,13H2,1-6H3/b15-10+,16-9+,18-12-/t19-,20+,21-,22+/m0/s1
InChIKeyUCGNKVNJSKHNBJ-BTTOAWNKSA-N
XLogP4.49
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate?
The IUPAC name of [(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate (CID 10832499) is [(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate is CC(=O)O[C@@H]1/C(C(C)C)=C\C=C(/C)CC/C=C(\C)CC[C@@H]2O[C@@]2(C)[C@H]1O.
What is the InChIKey of [(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate?
The InChIKey is UCGNKVNJSKHNBJ-BTTOAWNKSA-N. The full InChI is InChI=1S/C22H34O4/c1-14(2)18-12-10-15(3)8-7-9-16(4)11-13-19-22(6,26-19)21(24)20(18)25-17(5)23/h9-10,12,14,19-21,24H,7-8,11,13H2,1-6H3/b15-10+,16-9+,18-12-/t19-,20+,21-,22+/m0/s1.
What are the key properties of [(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate?
[(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate is sourced from PubChem (CID 10832499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).