[(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate

C11H18O3 — CID 134964272

IUPAC[(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate
SMILESC=CC[C@@H]1CC[C@H](C)C(OC(C)=O)O1
InChIInChI=1S/C11H18O3/c1-4-5-10-7-6-8(2)11(14-10)13-9(3)12/h4,8,10-11H,1,5-7H2,2-3H3/t8-,10+,11?/m0/s1
InChIKeySHYHUYRJRWCBIQ-OZRKRLJNSA-N
MW198.26 g/mol
LogP2.27
Rot. Bonds3

About [(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate

[(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate (PubChem CID 134964272) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate
PubChem CID134964272
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate
SMILESC=CC[C@@H]1CC[C@H](C)C(OC(C)=O)O1
InChIInChI=1S/C11H18O3/c1-4-5-10-7-6-8(2)11(14-10)13-9(3)12/h4,8,10-11H,1,5-7H2,2-3H3/t8-,10+,11?/m0/s1
InChIKeySHYHUYRJRWCBIQ-OZRKRLJNSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate?
The IUPAC name of [(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate (CID 134964272) is [(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate.
What is the SMILES notation for [(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate?
The canonical SMILES for [(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate is C=CC[C@@H]1CC[C@H](C)C(OC(C)=O)O1.
What is the InChIKey of [(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate?
The InChIKey is SHYHUYRJRWCBIQ-OZRKRLJNSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-10-7-6-8(2)11(14-10)13-9(3)12/h4,8,10-11H,1,5-7H2,2-3H3/t8-,10+,11?/m0/s1.
What are the key properties of [(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate?
[(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate has a molecular weight of 198.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate is sourced from PubChem (CID 134964272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).