(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one

C15H20O3 — CID 139249585

IUPAC(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
SMILESC=C1C[C@@]2(CCC3(C)OCCO3)C=CC(=O)[C@@H]1C2
InChIInChI=1S/C15H20O3/c1-11-9-15(4-3-13(16)12(11)10-15)6-5-14(2)17-7-8-18-14/h3-4,12H,1,5-10H2,2H3/t12-,15+/m1/s1
InChIKeyOVIZLBJPVPRMMV-DOMZBBRYSA-N
MW248.32 g/mol
LogP2.62
Rot. Bonds3

About (1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one (PubChem CID 139249585) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
PubChem CID139249585
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
SMILESC=C1C[C@@]2(CCC3(C)OCCO3)C=CC(=O)[C@@H]1C2
InChIInChI=1S/C15H20O3/c1-11-9-15(4-3-13(16)12(11)10-15)6-5-14(2)17-7-8-18-14/h3-4,12H,1,5-10H2,2H3/t12-,15+/m1/s1
InChIKeyOVIZLBJPVPRMMV-DOMZBBRYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.62
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

1,4-Dioxadispiro[4.2.4.2]tetradec-11-en-10-one
CID 11138305
3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate
CID 10540425
(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10955156
2-[(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 11118947
2-[2,2-Dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 15414495
(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylidenespiro[4.5]deca-6,9-dien-8-one
CID 16723650
7'a-Methylspiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindene]-2'-one
CID 134838852
4-Methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 135016162
(3'aR,7'aS)-3',3',3'a,7'a-tetramethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020025
(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020109
(3'aS,7'aR)-3',3',7'a-trimethylspiro[1,3-dioxolane-2,2'-3a,4-dihydro-1H-indene]-5'-one
CID 135040796
(1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one
CID 135045465

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one (CID 139249585) is (1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one is C=C1C[C@@]2(CCC3(C)OCCO3)C=CC(=O)[C@@H]1C2.
What is the InChIKey of (1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is OVIZLBJPVPRMMV-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11-9-15(4-3-13(16)12(11)10-15)6-5-14(2)17-7-8-18-14/h3-4,12H,1,5-10H2,2H3/t12-,15+/m1/s1.
What are the key properties of (1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 139249585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).