(1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione

C15H18O5 — CID 15737288

IUPAC(1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione
SMILESCC1=C[C@@H]2OO[C@]13[C@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]3(C)C2=O
InChIInChI=1S/C15H18O5/c1-7-6-10-11(16)14(3)5-4-9-8(2)13(17)18-12(9)15(7,14)20-19-10/h6,8-10,12H,4-5H2,1-3H3/t8-,9+,10+,12+,14+,15+/m1/s1
InChIKeyVHVVJOAHGVSMII-CXCXHPLRSA-N
MW278.30 g/mol
LogP1.56
Rot. Bonds

About (1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione

(1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione (PubChem CID 15737288) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione.

Molecular Properties

Compound Name(1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione
PubChem CID15737288
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione
SMILESCC1=C[C@@H]2OO[C@]13[C@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]3(C)C2=O
InChIInChI=1S/C15H18O5/c1-7-6-10-11(16)14(3)5-4-9-8(2)13(17)18-12(9)15(7,14)20-19-10/h6,8-10,12H,4-5H2,1-3H3/t8-,9+,10+,12+,14+,15+/m1/s1
InChIKeyVHVVJOAHGVSMII-CXCXHPLRSA-N
XLogP1.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione?
The IUPAC name of (1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione (CID 15737288) is (1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione.
What is the SMILES notation for (1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione?
The canonical SMILES for (1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione is CC1=C[C@@H]2OO[C@]13[C@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]3(C)C2=O.
What is the InChIKey of (1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione?
The InChIKey is VHVVJOAHGVSMII-CXCXHPLRSA-N. The full InChI is InChI=1S/C15H18O5/c1-7-6-10-11(16)14(3)5-4-9-8(2)13(17)18-12(9)15(7,14)20-19-10/h6,8-10,12H,4-5H2,1-3H3/t8-,9+,10+,12+,14+,15+/m1/s1.
What are the key properties of (1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione?
(1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione has a molecular weight of 278.30 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione is sourced from PubChem (CID 15737288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).