3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine

C15H24O3 — CID 163042006

IUPAC3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine
SMILESC=C[C@]1(C)CC[C@H](C(C)C2C=CC(C)(C)OO2)O1
InChIInChI=1S/C15H24O3/c1-6-15(5)10-8-12(16-15)11(2)13-7-9-14(3,4)18-17-13/h6-7,9,11-13H,1,8,10H2,2-5H3/t11?,12-,13?,15-/m1/s1
InChIKeyRXXCFDMFXFGCML-HNQLUHSGSA-N
MW252.35 g/mol
LogP3.41
Rot. Bonds3

About 3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine

3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine (PubChem CID 163042006) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine.

Molecular Properties

Compound Name3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine
PubChem CID163042006
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine
SMILESC=C[C@]1(C)CC[C@H](C(C)C2C=CC(C)(C)OO2)O1
InChIInChI=1S/C15H24O3/c1-6-15(5)10-8-12(16-15)11(2)13-7-9-14(3,4)18-17-13/h6-7,9,11-13H,1,8,10H2,2-5H3/t11?,12-,13?,15-/m1/s1
InChIKeyRXXCFDMFXFGCML-HNQLUHSGSA-N
XLogP3.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine?
The IUPAC name of 3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine (CID 163042006) is 3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine.
What is the SMILES notation for 3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine?
The canonical SMILES for 3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine is C=C[C@]1(C)CC[C@H](C(C)C2C=CC(C)(C)OO2)O1.
What is the InChIKey of 3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine?
The InChIKey is RXXCFDMFXFGCML-HNQLUHSGSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-15(5)10-8-12(16-15)11(2)13-7-9-14(3,4)18-17-13/h6-7,9,11-13H,1,8,10H2,2-5H3/t11?,12-,13?,15-/m1/s1.
What are the key properties of 3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine?
3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine has a molecular weight of 252.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine is sourced from PubChem (CID 163042006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).