methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate

C12H18O5 — CID 10633902

IUPACmethyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate
SMILESC=C1CC[C@@H](O)[C@@H](C(=O)OC)C2(C1)OCCO2
InChIInChI=1S/C12H18O5/c1-8-3-4-9(13)10(11(14)15-2)12(7-8)16-5-6-17-12/h9-10,13H,1,3-7H2,2H3/t9-,10+/m1/s1
InChIKeyFJGWCBITSPPPRH-ZJUUUORDSA-N
MW242.27 g/mol
LogP0.62
Rot. Bonds1

About methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate

methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate (PubChem CID 10633902) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate
PubChem CID10633902
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate
SMILESC=C1CC[C@@H](O)[C@@H](C(=O)OC)C2(C1)OCCO2
InChIInChI=1S/C12H18O5/c1-8-3-4-9(13)10(11(14)15-2)12(7-8)16-5-6-17-12/h9-10,13H,1,3-7H2,2H3/t9-,10+/m1/s1
InChIKeyFJGWCBITSPPPRH-ZJUUUORDSA-N
XLogP0.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate?
The IUPAC name of methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate (CID 10633902) is methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate.
What is the SMILES notation for methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate?
The canonical SMILES for methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate is C=C1CC[C@@H](O)[C@@H](C(=O)OC)C2(C1)OCCO2.
What is the InChIKey of methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate?
The InChIKey is FJGWCBITSPPPRH-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18O5/c1-8-3-4-9(13)10(11(14)15-2)12(7-8)16-5-6-17-12/h9-10,13H,1,3-7H2,2H3/t9-,10+/m1/s1.
What are the key properties of methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate?
methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7R)-7-hydroxy-10-methylidene-1,4-dioxaspiro[4.6]undecane-6-carboxylate is sourced from PubChem (CID 10633902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).