(1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione

C15H18O3 — CID 13426386

IUPAC(1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@]13CCC[C@@]21C(=O)OC3=O
InChIInChI=1S/C15H18O3/c1-8(2)11-9-4-5-10(11)15-7-3-6-14(9,15)12(16)18-13(15)17/h9-10H,3-7H2,1-2H3/t9-,10+,14+,15-
InChIKeyWUQLSJFWTFSLNH-FHYCKABGSA-N
MW246.31 g/mol
LogP2.60
Rot. Bonds

About (1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione

(1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione (PubChem CID 13426386) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione.

Molecular Properties

Compound Name(1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
PubChem CID13426386
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@]13CCC[C@@]21C(=O)OC3=O
InChIInChI=1S/C15H18O3/c1-8(2)11-9-4-5-10(11)15-7-3-6-14(9,15)12(16)18-13(15)17/h9-10H,3-7H2,1-2H3/t9-,10+,14+,15-
InChIKeyWUQLSJFWTFSLNH-FHYCKABGSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione?
The IUPAC name of (1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione (CID 13426386) is (1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione.
What is the SMILES notation for (1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione?
The canonical SMILES for (1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione is CC(C)=C1[C@H]2CC[C@@H]1[C@@]13CCC[C@@]21C(=O)OC3=O.
What is the InChIKey of (1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione?
The InChIKey is WUQLSJFWTFSLNH-FHYCKABGSA-N. The full InChI is InChI=1S/C15H18O3/c1-8(2)11-9-4-5-10(11)15-7-3-6-14(9,15)12(16)18-13(15)17/h9-10H,3-7H2,1-2H3/t9-,10+,14+,15-.
What are the key properties of (1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione?
(1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione has a molecular weight of 246.31 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S)-13-propan-2-ylidene-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione is sourced from PubChem (CID 13426386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).