(1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione

C17H27NO3 — CID 154497097

IUPAC(1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
SMILESCC(C)[C@H]1[C@H]2C(=O)O[C@H]1C(=O)[C@@]1(C)[C@@H](CN(C)C)CC[C@@H]21
InChIInChI=1S/C17H27NO3/c1-9(2)12-13-11-7-6-10(8-18(4)5)17(11,3)15(19)14(12)21-16(13)20/h9-14H,6-8H2,1-5H3/t10-,11+,12+,13+,14-,17+/m1/s1
InChIKeyMAEQVSBPCIMMJF-MSZYXCAISA-N
MW293.41 g/mol
LogP1.98
Rot. Bonds3

About (1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione

(1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione (PubChem CID 154497097) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione.

Molecular Properties

Compound Name(1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
PubChem CID154497097
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
SMILESCC(C)[C@H]1[C@H]2C(=O)O[C@H]1C(=O)[C@@]1(C)[C@@H](CN(C)C)CC[C@@H]21
InChIInChI=1S/C17H27NO3/c1-9(2)12-13-11-7-6-10(8-18(4)5)17(11,3)15(19)14(12)21-16(13)20/h9-14H,6-8H2,1-5H3/t10-,11+,12+,13+,14-,17+/m1/s1
InChIKeyMAEQVSBPCIMMJF-MSZYXCAISA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
The IUPAC name of (1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione (CID 154497097) is (1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione.
What is the SMILES notation for (1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
The canonical SMILES for (1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione is CC(C)[C@H]1[C@H]2C(=O)O[C@H]1C(=O)[C@@]1(C)[C@@H](CN(C)C)CC[C@@H]21.
What is the InChIKey of (1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
The InChIKey is MAEQVSBPCIMMJF-MSZYXCAISA-N. The full InChI is InChI=1S/C17H27NO3/c1-9(2)12-13-11-7-6-10(8-18(4)5)17(11,3)15(19)14(12)21-16(13)20/h9-14H,6-8H2,1-5H3/t10-,11+,12+,13+,14-,17+/m1/s1.
What are the key properties of (1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
(1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione has a molecular weight of 293.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione is sourced from PubChem (CID 154497097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).