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

C15H20O7 — CID 71618882

IUPACprop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@H](C)[C@](C)(OC)O[C@@]12OC(=O)C=C2OC
InChIInChI=1S/C15H20O7/c1-6-7-20-13(17)12-9(2)14(3,19-5)22-15(12)10(18-4)8-11(16)21-15/h6,8-9,12H,1,7H2,2-5H3/t9-,12+,14+,15+/m0/s1
InChIKeyXNKQJVGSVWZIJB-ZEQHWRKHSA-N
MW312.32 g/mol
LogP1.14
Rot. Bonds5

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

prop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate (PubChem CID 71618882) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is prop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
PubChem CID71618882
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Nameprop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@H](C)[C@](C)(OC)O[C@@]12OC(=O)C=C2OC
InChIInChI=1S/C15H20O7/c1-6-7-20-13(17)12-9(2)14(3,19-5)22-15(12)10(18-4)8-11(16)21-15/h6,8-9,12H,1,7H2,2-5H3/t9-,12+,14+,15+/m0/s1
InChIKeyXNKQJVGSVWZIJB-ZEQHWRKHSA-N
XLogP1.14
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 prop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate?
The IUPAC name of prop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate (CID 71618882) is prop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate?
The canonical SMILES for prop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate is C=CCOC(=O)[C@H]1[C@H](C)[C@](C)(OC)O[C@@]12OC(=O)C=C2OC.
What is the InChIKey of prop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate?
The InChIKey is XNKQJVGSVWZIJB-ZEQHWRKHSA-N. The full InChI is InChI=1S/C15H20O7/c1-6-7-20-13(17)12-9(2)14(3,19-5)22-15(12)10(18-4)8-11(16)21-15/h6,8-9,12H,1,7H2,2-5H3/t9-,12+,14+,15+/m0/s1.
What are the key properties of prop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate?
prop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate is sourced from PubChem (CID 71618882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).