methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate

C12H16O7 — CID 71620393

IUPACmethyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)[C@](C)(O)O[C@@]12OC(=O)C=C2OC
InChIInChI=1S/C12H16O7/c1-6-9(10(14)17-4)12(19-11(6,2)15)7(16-3)5-8(13)18-12/h5-6,9,15H,1-4H3/t6-,9+,11+,12+/m0/s1
InChIKeyPZJQQZBMAIMLDA-QDAUERLRSA-N
MW272.25 g/mol
LogP-0.07
Rot. Bonds2

About methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate

methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate (PubChem CID 71620393) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
PubChem CID71620393
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Namemethyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)[C@](C)(O)O[C@@]12OC(=O)C=C2OC
InChIInChI=1S/C12H16O7/c1-6-9(10(14)17-4)12(19-11(6,2)15)7(16-3)5-8(13)18-12/h5-6,9,15H,1-4H3/t6-,9+,11+,12+/m0/s1
InChIKeyPZJQQZBMAIMLDA-QDAUERLRSA-N
XLogP-0.07
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate (CID 71620393) is methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate is COC(=O)[C@H]1[C@H](C)[C@](C)(O)O[C@@]12OC(=O)C=C2OC.
What is the InChIKey of methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate?
The InChIKey is PZJQQZBMAIMLDA-QDAUERLRSA-N. The full InChI is InChI=1S/C12H16O7/c1-6-9(10(14)17-4)12(19-11(6,2)15)7(16-3)5-8(13)18-12/h5-6,9,15H,1-4H3/t6-,9+,11+,12+/m0/s1.
What are the key properties of methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate?
methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate has a molecular weight of 272.25 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate is sourced from PubChem (CID 71620393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).