(2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione

C16H18O5 — CID 162837504

IUPAC(2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
SMILESC[C@H]1C(=O)C[C@H]2C[C@]3(C)O[C@H]3[C@@H]3O[C@@H]3C3=C[C@@H](OC3=O)[C@@H]21
InChIInChI=1S/C16H18O5/c1-6-9(17)3-7-5-16(2)14(21-16)13-12(20-13)8-4-10(11(6)7)19-15(8)18/h4,6-7,10-14H,3,5H2,1-2H3/t6-,7-,10+,11+,12+,13+,14-,16-/m0/s1
InChIKeyBWXIELKLUFUGQI-JWHAWATASA-N
MW290.31 g/mol
LogP1.01
Rot. Bonds

About (2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione

(2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione (PubChem CID 162837504) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is (2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione.

Molecular Properties

Compound Name(2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
PubChem CID162837504
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name(2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
SMILESC[C@H]1C(=O)C[C@H]2C[C@]3(C)O[C@H]3[C@@H]3O[C@@H]3C3=C[C@@H](OC3=O)[C@@H]21
InChIInChI=1S/C16H18O5/c1-6-9(17)3-7-5-16(2)14(21-16)13-12(20-13)8-4-10(11(6)7)19-15(8)18/h4,6-7,10-14H,3,5H2,1-2H3/t6-,7-,10+,11+,12+,13+,14-,16-/m0/s1
InChIKeyBWXIELKLUFUGQI-JWHAWATASA-N
XLogP1.01
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione?
The IUPAC name of (2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione (CID 162837504) is (2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione.
What is the SMILES notation for (2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione?
The canonical SMILES for (2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione is C[C@H]1C(=O)C[C@H]2C[C@]3(C)O[C@H]3[C@@H]3O[C@@H]3C3=C[C@@H](OC3=O)[C@@H]21.
What is the InChIKey of (2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione?
The InChIKey is BWXIELKLUFUGQI-JWHAWATASA-N. The full InChI is InChI=1S/C16H18O5/c1-6-9(17)3-7-5-16(2)14(21-16)13-12(20-13)8-4-10(11(6)7)19-15(8)18/h4,6-7,10-14H,3,5H2,1-2H3/t6-,7-,10+,11+,12+,13+,14-,16-/m0/s1.
What are the key properties of (2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione?
(2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione has a molecular weight of 290.31 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione is sourced from PubChem (CID 162837504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).