[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate

C20H28O5 — CID 139118957

IUPAC[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
SMILESCC(=O)O[C@H]1CCC(=O)[C@@H]2O[C@H](CC1=O)[C@H]1C(C)=CC[C@H](C(C)C)[C@H]12
InChIInChI=1S/C20H28O5/c1-10(2)13-6-5-11(3)18-17-9-15(23)16(24-12(4)21)8-7-14(22)20(25-17)19(13)18/h5,10,13,16-20H,6-9H2,1-4H3/t13-,16+,17-,18-,19-,20+/m1/s1
InChIKeyNQDSLDXHYOSSMH-AJTFGXLRSA-N
MW348.44 g/mol
LogP2.86
Rot. Bonds2

About [(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate

[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate (PubChem CID 139118957) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
PubChem CID139118957
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
SMILESCC(=O)O[C@H]1CCC(=O)[C@@H]2O[C@H](CC1=O)[C@H]1C(C)=CC[C@H](C(C)C)[C@H]12
InChIInChI=1S/C20H28O5/c1-10(2)13-6-5-11(3)18-17-9-15(23)16(24-12(4)21)8-7-14(22)20(25-17)19(13)18/h5,10,13,16-20H,6-9H2,1-4H3/t13-,16+,17-,18-,19-,20+/m1/s1
InChIKeyNQDSLDXHYOSSMH-AJTFGXLRSA-N
XLogP2.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The IUPAC name of [(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate (CID 139118957) is [(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The canonical SMILES for [(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate is CC(=O)O[C@H]1CCC(=O)[C@@H]2O[C@H](CC1=O)[C@H]1C(C)=CC[C@H](C(C)C)[C@H]12.
What is the InChIKey of [(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The InChIKey is NQDSLDXHYOSSMH-AJTFGXLRSA-N. The full InChI is InChI=1S/C20H28O5/c1-10(2)13-6-5-11(3)18-17-9-15(23)16(24-12(4)21)8-7-14(22)20(25-17)19(13)18/h5,10,13,16-20H,6-9H2,1-4H3/t13-,16+,17-,18-,19-,20+/m1/s1.
What are the key properties of [(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate has a molecular weight of 348.44 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate is sourced from PubChem (CID 139118957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).