methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate

C12H18O5 — CID 171487204

IUPACmethyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate
SMILESC=CC[C@]1(C(=O)OC)COCCC12OCCO2
InChIInChI=1S/C12H18O5/c1-3-4-11(10(13)14-2)9-15-6-5-12(11)16-7-8-17-12/h3H,1,4-9H2,2H3/t11-/m1/s1
InChIKeyWLJZFTGNKLMRKJ-LLVKDONJSA-N
MW242.27 g/mol
LogP0.89
Rot. Bonds3

About methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate

methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate (PubChem CID 171487204) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate
PubChem CID171487204
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate
SMILESC=CC[C@]1(C(=O)OC)COCCC12OCCO2
InChIInChI=1S/C12H18O5/c1-3-4-11(10(13)14-2)9-15-6-5-12(11)16-7-8-17-12/h3H,1,4-9H2,2H3/t11-/m1/s1
InChIKeyWLJZFTGNKLMRKJ-LLVKDONJSA-N
XLogP0.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate?
The IUPAC name of methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate (CID 171487204) is methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate.
What is the SMILES notation for methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate?
The canonical SMILES for methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate is C=CC[C@]1(C(=O)OC)COCCC12OCCO2.
What is the InChIKey of methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate?
The InChIKey is WLJZFTGNKLMRKJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-4-11(10(13)14-2)9-15-6-5-12(11)16-7-8-17-12/h3H,1,4-9H2,2H3/t11-/m1/s1.
What are the key properties of methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate?
methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate is sourced from PubChem (CID 171487204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).