(6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one

C12H16O3 — CID 101140101

IUPAC(6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one
SMILESO=C1CC=CC[C@@]12CCCC21OCCO1
InChIInChI=1S/C12H16O3/c13-10-4-1-2-5-11(10)6-3-7-12(11)14-8-9-15-12/h1-2H,3-9H2/t11-/m1/s1
InChIKeyXCZKHKSDGMFSOD-LLVKDONJSA-N
MW208.26 g/mol
LogP1.82
Rot. Bonds

About (6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one

(6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one (PubChem CID 101140101) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one.

Molecular Properties

Compound Name(6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one
PubChem CID101140101
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one
SMILESO=C1CC=CC[C@@]12CCCC21OCCO1
InChIInChI=1S/C12H16O3/c13-10-4-1-2-5-11(10)6-3-7-12(11)14-8-9-15-12/h1-2H,3-9H2/t11-/m1/s1
InChIKeyXCZKHKSDGMFSOD-LLVKDONJSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.82
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 (6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one?
The IUPAC name of (6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one (CID 101140101) is (6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one.
What is the SMILES notation for (6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one?
The canonical SMILES for (6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one is O=C1CC=CC[C@@]12CCCC21OCCO1.
What is the InChIKey of (6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one?
The InChIKey is XCZKHKSDGMFSOD-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O3/c13-10-4-1-2-5-11(10)6-3-7-12(11)14-8-9-15-12/h1-2H,3-9H2/t11-/m1/s1.
What are the key properties of (6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one?
(6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one has a molecular weight of 208.26 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one is sourced from PubChem (CID 101140101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).