(1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione

C14H18O3 — CID 88606726

IUPAC(1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione
SMILESC=C1/C=C\[C@H](C(C)C)CC(=O)C(=O)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C14H18O3/c1-8(2)10-5-4-9(3)6-12-14(17-12)13(16)11(15)7-10/h4-5,8,10,12,14H,3,6-7H2,1-2H3/b5-4-/t10-,12+,14+/m0/s1
InChIKeyZIZKABPQJFHRJW-DWOXTXBUSA-N
MW234.29 g/mol
LogP2.07
Rot. Bonds1

About (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione

(1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione (PubChem CID 88606726) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione.

Molecular Properties

Compound Name(1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione
PubChem CID88606726
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione
SMILESC=C1/C=C\[C@H](C(C)C)CC(=O)C(=O)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C14H18O3/c1-8(2)10-5-4-9(3)6-12-14(17-12)13(16)11(15)7-10/h4-5,8,10,12,14H,3,6-7H2,1-2H3/b5-4-/t10-,12+,14+/m0/s1
InChIKeyZIZKABPQJFHRJW-DWOXTXBUSA-N
XLogP2.07
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione?
The IUPAC name of (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione (CID 88606726) is (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione.
What is the SMILES notation for (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione?
The canonical SMILES for (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione is C=C1/C=C\[C@H](C(C)C)CC(=O)C(=O)[C@@H]2O[C@@H]2C1.
What is the InChIKey of (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione?
The InChIKey is ZIZKABPQJFHRJW-DWOXTXBUSA-N. The full InChI is InChI=1S/C14H18O3/c1-8(2)10-5-4-9(3)6-12-14(17-12)13(16)11(15)7-10/h4-5,8,10,12,14H,3,6-7H2,1-2H3/b5-4-/t10-,12+,14+/m0/s1.
What are the key properties of (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione?
(1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione has a molecular weight of 234.29 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,3-dione is sourced from PubChem (CID 88606726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).