ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate

C18H30O4 — CID 46849621

IUPACethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2O
InChIInChI=1S/C18H30O4/c1-6-21-16(20)13-9-18(10(2)3)15(19)14-11(4)7-8-12(14)17(13,5)22-18/h10-15,19H,6-9H2,1-5H3/t11-,12-,13+,14-,15+,17+,18-/m1/s1
InChIKeySRQXYBKAHPLHDX-CIYDNKFOSA-N
MW310.43 g/mol
LogP2.78
Rot. Bonds3

About ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate

ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate (PubChem CID 46849621) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate
PubChem CID46849621
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nameethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2O
InChIInChI=1S/C18H30O4/c1-6-21-16(20)13-9-18(10(2)3)15(19)14-11(4)7-8-12(14)17(13,5)22-18/h10-15,19H,6-9H2,1-5H3/t11-,12-,13+,14-,15+,17+,18-/m1/s1
InChIKeySRQXYBKAHPLHDX-CIYDNKFOSA-N
XLogP2.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate?
The IUPAC name of ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate (CID 46849621) is ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate?
The canonical SMILES for ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate is CCOC(=O)[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2O.
What is the InChIKey of ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate?
The InChIKey is SRQXYBKAHPLHDX-CIYDNKFOSA-N. The full InChI is InChI=1S/C18H30O4/c1-6-21-16(20)13-9-18(10(2)3)15(19)14-11(4)7-8-12(14)17(13,5)22-18/h10-15,19H,6-9H2,1-5H3/t11-,12-,13+,14-,15+,17+,18-/m1/s1.
What are the key properties of ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate?
ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate is sourced from PubChem (CID 46849621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).