(1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione

C14H16O4 — CID 162816974

IUPAC(1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione
SMILESCC(=O)/C=C/[C@H]1[C@H]2CCC(=O)[C@H]3OC(=O)[C@]1(C)[C@@H]23
InChIInChI=1S/C14H16O4/c1-7(15)3-5-9-8-4-6-10(16)12-11(8)14(9,2)13(17)18-12/h3,5,8-9,11-12H,4,6H2,1-2H3/b5-3+/t8-,9+,11+,12-,14+/m1/s1
InChIKeyZRZROQUVFFSYRO-VOPKFZRJSA-N
MW248.28 g/mol
LogP1.29
Rot. Bonds2

About (1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione

(1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione (PubChem CID 162816974) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione.

Molecular Properties

Compound Name(1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione
PubChem CID162816974
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione
SMILESCC(=O)/C=C/[C@H]1[C@H]2CCC(=O)[C@H]3OC(=O)[C@]1(C)[C@@H]23
InChIInChI=1S/C14H16O4/c1-7(15)3-5-9-8-4-6-10(16)12-11(8)14(9,2)13(17)18-12/h3,5,8-9,11-12H,4,6H2,1-2H3/b5-3+/t8-,9+,11+,12-,14+/m1/s1
InChIKeyZRZROQUVFFSYRO-VOPKFZRJSA-N
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione?
The IUPAC name of (1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione (CID 162816974) is (1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione.
What is the SMILES notation for (1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione?
The canonical SMILES for (1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione is CC(=O)/C=C/[C@H]1[C@H]2CCC(=O)[C@H]3OC(=O)[C@]1(C)[C@@H]23.
What is the InChIKey of (1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione?
The InChIKey is ZRZROQUVFFSYRO-VOPKFZRJSA-N. The full InChI is InChI=1S/C14H16O4/c1-7(15)3-5-9-8-4-6-10(16)12-11(8)14(9,2)13(17)18-12/h3,5,8-9,11-12H,4,6H2,1-2H3/b5-3+/t8-,9+,11+,12-,14+/m1/s1.
What are the key properties of (1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione?
(1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione has a molecular weight of 248.28 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione is sourced from PubChem (CID 162816974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).