methyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate

C14H20O4 — CID 10562768

IUPACmethyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate
SMILESCOC(=O)C1=C[C@@H]2CC(C)(C)C[C@@]23[C@H](O)OC[C@@H]13
InChIInChI=1S/C14H20O4/c1-13(2)5-8-4-9(11(15)17-3)10-6-18-12(16)14(8,10)7-13/h4,8,10,12,16H,5-7H2,1-3H3/t8-,10+,12-,14-/m1/s1
InChIKeyYSSWHAGEMUJLMP-BUHSHPNESA-N
MW252.31 g/mol
LogP1.49
Rot. Bonds1

About methyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate

methyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate (PubChem CID 10562768) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate
PubChem CID10562768
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate
SMILESCOC(=O)C1=C[C@@H]2CC(C)(C)C[C@@]23[C@H](O)OC[C@@H]13
InChIInChI=1S/C14H20O4/c1-13(2)5-8-4-9(11(15)17-3)10-6-18-12(16)14(8,10)7-13/h4,8,10,12,16H,5-7H2,1-3H3/t8-,10+,12-,14-/m1/s1
InChIKeyYSSWHAGEMUJLMP-BUHSHPNESA-N
XLogP1.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate?
The IUPAC name of methyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate (CID 10562768) is methyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate?
The canonical SMILES for methyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate is COC(=O)C1=C[C@@H]2CC(C)(C)C[C@@]23[C@H](O)OC[C@@H]13.
What is the InChIKey of methyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate?
The InChIKey is YSSWHAGEMUJLMP-BUHSHPNESA-N. The full InChI is InChI=1S/C14H20O4/c1-13(2)5-8-4-9(11(15)17-3)10-6-18-12(16)14(8,10)7-13/h4,8,10,12,16H,5-7H2,1-3H3/t8-,10+,12-,14-/m1/s1.
What are the key properties of methyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate?
methyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R,8S)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate is sourced from PubChem (CID 10562768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).