(5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one

C14H22O3 — CID 11536026

IUPAC(5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one
SMILESC=CCC[C@H]1CC(=O)CC[C@@]12COC(C)(C)O2
InChIInChI=1S/C14H22O3/c1-4-5-6-11-9-12(15)7-8-14(11)10-16-13(2,3)17-14/h4,11H,1,5-10H2,2-3H3/t11-,14+/m0/s1
InChIKeyDAFBPKTVGDOYQL-SMDDNHRTSA-N
MW238.33 g/mol
LogP2.84
Rot. Bonds3

About (5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one

(5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one (PubChem CID 11536026) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one
PubChem CID11536026
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one
SMILESC=CCC[C@H]1CC(=O)CC[C@@]12COC(C)(C)O2
InChIInChI=1S/C14H22O3/c1-4-5-6-11-9-12(15)7-8-14(11)10-16-13(2,3)17-14/h4,11H,1,5-10H2,2-3H3/t11-,14+/m0/s1
InChIKeyDAFBPKTVGDOYQL-SMDDNHRTSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.84
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 (5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one?
The IUPAC name of (5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one (CID 11536026) is (5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for (5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for (5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one is C=CCC[C@H]1CC(=O)CC[C@@]12COC(C)(C)O2.
What is the InChIKey of (5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one?
The InChIKey is DAFBPKTVGDOYQL-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-6-11-9-12(15)7-8-14(11)10-16-13(2,3)17-14/h4,11H,1,5-10H2,2-3H3/t11-,14+/m0/s1.
What are the key properties of (5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one?
(5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one has a molecular weight of 238.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 11536026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).