[(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate

C19H30O5 — CID 5281533

IUPAC[(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H](OC(C)=O)C/C(C)=C/CC[C@@]2(C)O[C@@H]12
InChIInChI=1S/C19H30O5/c1-11(2)16-15(22-13(4)20)10-12(3)8-7-9-19(6)18(24-19)17(16)23-14(5)21/h8,11,15-18H,7,9-10H2,1-6H3/b12-8+/t15-,16+,17+,18-,19+/m0/s1
InChIKeyDRGFRBPYLMWXJS-NRURVFMJSA-N
MW338.44 g/mol
LogP3.41
Rot. Bonds3

About [(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate

[(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate (PubChem CID 5281533) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
PubChem CID5281533
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name[(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H](OC(C)=O)C/C(C)=C/CC[C@@]2(C)O[C@@H]12
InChIInChI=1S/C19H30O5/c1-11(2)16-15(22-13(4)20)10-12(3)8-7-9-19(6)18(24-19)17(16)23-14(5)21/h8,11,15-18H,7,9-10H2,1-6H3/b12-8+/t15-,16+,17+,18-,19+/m0/s1
InChIKeyDRGFRBPYLMWXJS-NRURVFMJSA-N
XLogP3.41
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate?
The IUPAC name of [(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate (CID 5281533) is [(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate?
The canonical SMILES for [(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate is CC(=O)O[C@@H]1[C@H](C(C)C)[C@@H](OC(C)=O)C/C(C)=C/CC[C@@]2(C)O[C@@H]12.
What is the InChIKey of [(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate?
The InChIKey is DRGFRBPYLMWXJS-NRURVFMJSA-N. The full InChI is InChI=1S/C19H30O5/c1-11(2)16-15(22-13(4)20)10-12(3)8-7-9-19(6)18(24-19)17(16)23-14(5)21/h8,11,15-18H,7,9-10H2,1-6H3/b12-8+/t15-,16+,17+,18-,19+/m0/s1.
What are the key properties of [(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate?
[(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate has a molecular weight of 338.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate is sourced from PubChem (CID 5281533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).