methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate

C16H26O5 — CID 163832671

IUPACmethyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
SMILESCOC(=O)C1[C@H]2CC3(OCC(C)(C)CO3)[C@@H](C)C2C[C@H]1O
InChIInChI=1S/C16H26O5/c1-9-10-5-12(17)13(14(18)19-4)11(10)6-16(9)20-7-15(2,3)8-21-16/h9-13,17H,5-8H2,1-4H3/t9-,10?,11-,12+,13?/m0/s1
InChIKeyOEZVAMUKUHHBAE-PHKUEXBLSA-N
MW298.38 g/mol
LogP1.58
Rot. Bonds1

About methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate

methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (PubChem CID 163832671) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
PubChem CID163832671
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namemethyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
SMILESCOC(=O)C1[C@H]2CC3(OCC(C)(C)CO3)[C@@H](C)C2C[C@H]1O
InChIInChI=1S/C16H26O5/c1-9-10-5-12(17)13(14(18)19-4)11(10)6-16(9)20-7-15(2,3)8-21-16/h9-13,17H,5-8H2,1-4H3/t9-,10?,11-,12+,13?/m0/s1
InChIKeyOEZVAMUKUHHBAE-PHKUEXBLSA-N
XLogP1.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The IUPAC name of methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (CID 163832671) is methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate.
What is the SMILES notation for methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The canonical SMILES for methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is COC(=O)C1[C@H]2CC3(OCC(C)(C)CO3)[C@@H](C)C2C[C@H]1O.
What is the InChIKey of methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The InChIKey is OEZVAMUKUHHBAE-PHKUEXBLSA-N. The full InChI is InChI=1S/C16H26O5/c1-9-10-5-12(17)13(14(18)19-4)11(10)6-16(9)20-7-15(2,3)8-21-16/h9-13,17H,5-8H2,1-4H3/t9-,10?,11-,12+,13?/m0/s1.
What are the key properties of methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'R,4'S,6'aS)-2'-hydroxy-4',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is sourced from PubChem (CID 163832671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).