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

C17H27NO4 — CID 102117497

IUPAC(1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
SMILESCC(C)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@@]1(O)CC[C@@H](CN(C)C)[C@@]1(C)C2=O
InChIInChI=1S/C17H27NO4/c1-9(2)11-12-15(20)22-13(11)14(19)16(3)10(8-18(4)5)6-7-17(12,16)21/h9-13,21H,6-8H2,1-5H3/t10-,11-,12-,13-,16-,17-/m0/s1
InChIKeyVIYATZGHULRBIO-JHLPPDTLSA-N
MW309.41 g/mol
LogP1.09
Rot. Bonds3

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

(1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione (PubChem CID 102117497) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione.

Molecular Properties

Compound Name(1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
PubChem CID102117497
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
SMILESCC(C)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@@]1(O)CC[C@@H](CN(C)C)[C@@]1(C)C2=O
InChIInChI=1S/C17H27NO4/c1-9(2)11-12-15(20)22-13(11)14(19)16(3)10(8-18(4)5)6-7-17(12,16)21/h9-13,21H,6-8H2,1-5H3/t10-,11-,12-,13-,16-,17-/m0/s1
InChIKeyVIYATZGHULRBIO-JHLPPDTLSA-N
XLogP1.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-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 (1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
The IUPAC name of (1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione (CID 102117497) is (1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione.
What is the SMILES notation for (1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
The canonical SMILES for (1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-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]2OC(=O)[C@H]1[C@@]1(O)CC[C@@H](CN(C)C)[C@@]1(C)C2=O.
What is the InChIKey of (1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
The InChIKey is VIYATZGHULRBIO-JHLPPDTLSA-N. The full InChI is InChI=1S/C17H27NO4/c1-9(2)11-12-15(20)22-13(11)14(19)16(3)10(8-18(4)5)6-7-17(12,16)21/h9-13,21H,6-8H2,1-5H3/t10-,11-,12-,13-,16-,17-/m0/s1.
What are the key properties of (1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
(1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione has a molecular weight of 309.41 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,8S,11S)-5-[(dimethylamino)methyl]-2-hydroxy-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione is sourced from PubChem (CID 102117497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).