(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one

C15H18O3 — CID 16723650

IUPAC(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one
SMILESC=C1CC2(C=CC(=O)C=C2)C[C@H]1CC1OCCO1
InChIInChI=1S/C15H18O3/c1-11-9-15(4-2-13(16)3-5-15)10-12(11)8-14-17-6-7-18-14/h2-5,12,14H,1,6-10H2/t12-/m1/s1
InChIKeyOGXXWHMHKNXDGH-GFCCVEGCSA-N
MW246.31 g/mol
LogP2.40
Rot. Bonds2

About (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one

(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one (PubChem CID 16723650) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one
PubChem CID16723650
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one
SMILESC=C1CC2(C=CC(=O)C=C2)C[C@H]1CC1OCCO1
InChIInChI=1S/C15H18O3/c1-11-9-15(4-2-13(16)3-5-15)10-12(11)8-14-17-6-7-18-14/h2-5,12,14H,1,6-10H2/t12-/m1/s1
InChIKeyOGXXWHMHKNXDGH-GFCCVEGCSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.40
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 (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one?
The IUPAC name of (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one (CID 16723650) is (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one.
What is the SMILES notation for (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one?
The canonical SMILES for (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one is C=C1CC2(C=CC(=O)C=C2)C[C@H]1CC1OCCO1.
What is the InChIKey of (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one?
The InChIKey is OGXXWHMHKNXDGH-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18O3/c1-11-9-15(4-2-13(16)3-5-15)10-12(11)8-14-17-6-7-18-14/h2-5,12,14H,1,6-10H2/t12-/m1/s1.
What are the key properties of (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one?
(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one has a molecular weight of 246.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one is sourced from PubChem (CID 16723650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).