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

C15H18O3 — CID 16723533

IUPAC(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-8-one
SMILESCC1=CC2(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/h2-5,9,12,14H,6-8,10H2,1H3/t12-/m1/s1
InChIKeyYOLWYSCVBQIIJU-GFCCVEGCSA-N
MW246.31 g/mol
LogP2.40
Rot. Bonds2

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

(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-8-one (PubChem CID 16723533) 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-methylspiro[4.5]deca-3,6,9-trien-8-one.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-8-one
PubChem CID16723533
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-8-one
SMILESCC1=CC2(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/h2-5,9,12,14H,6-8,10H2,1H3/t12-/m1/s1
InChIKeyYOLWYSCVBQIIJU-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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Related Compounds

(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one
CID 16723650
4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 139249586
(5R,6R)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-one
CID 21608230
(E)-4-(1,4-dioxaspiro[4.5]decan-8-yl)but-3-en-2-one
CID 170190125
4-(1,4-Dioxaspiro[4.5]decan-8-yl)but-3-en-2-one
CID 175932354
6-Methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one
CID 71440958
4-(1,3-Dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 102160511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-8-one?
The IUPAC name of (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-8-one (CID 16723533) is (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-8-one.
What is the SMILES notation for (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-8-one?
The canonical SMILES for (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-8-one is CC1=CC2(C=CC(=O)C=C2)C[C@H]1CC1OCCO1.
What is the InChIKey of (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-8-one?
The InChIKey is YOLWYSCVBQIIJU-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/h2-5,9,12,14H,6-8,10H2,1H3/t12-/m1/s1.
What are the key properties of (2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-8-one?
(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-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-methylspiro[4.5]deca-3,6,9-trien-8-one is sourced from PubChem (CID 16723533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).