(2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one

C11H14O5 — CID 23730661

IUPAC(2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one
SMILESC=C1[C@H](C)[C@](C)(O)O[C@]12OC(=O)C=C2OC
InChIInChI=1S/C11H14O5/c1-6-7(2)11(16-10(6,3)13)8(14-4)5-9(12)15-11/h5-6,13H,2H2,1,3-4H3/t6-,10+,11+/m0/s1
InChIKeyUEYMIBGYKZFDMD-MQOMDTIOSA-N
MW226.23 g/mol
LogP0.70
Rot. Bonds1

About (2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one

(2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one (PubChem CID 23730661) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one.

Molecular Properties

Compound Name(2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one
PubChem CID23730661
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one
SMILESC=C1[C@H](C)[C@](C)(O)O[C@]12OC(=O)C=C2OC
InChIInChI=1S/C11H14O5/c1-6-7(2)11(16-10(6,3)13)8(14-4)5-9(12)15-11/h5-6,13H,2H2,1,3-4H3/t6-,10+,11+/m0/s1
InChIKeyUEYMIBGYKZFDMD-MQOMDTIOSA-N
XLogP0.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.70
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 (2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one?
The IUPAC name of (2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one (CID 23730661) is (2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one.
What is the SMILES notation for (2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one?
The canonical SMILES for (2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one is C=C1[C@H](C)[C@](C)(O)O[C@]12OC(=O)C=C2OC.
What is the InChIKey of (2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one?
The InChIKey is UEYMIBGYKZFDMD-MQOMDTIOSA-N. The full InChI is InChI=1S/C11H14O5/c1-6-7(2)11(16-10(6,3)13)8(14-4)5-9(12)15-11/h5-6,13H,2H2,1,3-4H3/t6-,10+,11+/m0/s1.
What are the key properties of (2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one?
(2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one has a molecular weight of 226.23 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 23730661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).