8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen

C21H31O8- — CID 162115022

IUPAC8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen
SMILESC.C.O=C1OC2(CCCC2)OC(=O)C1=CC=CC1=C([O-])OC2(CCCC2)OC1=O.[H][H].[H][H]
InChIInChI=1S/C19H20O8.2CH4.2H2/c20-14-12(15(21)25-18(24-14)8-1-2-9-18)6-5-7-13-16(22)26-19(27-17(13)23)10-3-4-11-19;;;;/h5-7,20H,1-4,8-11H2;2*1H4;2*1H/p-1
InChIKeyZGQOZTHXHZYDIY-UHFFFAOYSA-M
MW411.47 g/mol
LogP3.02
Rot. Bonds2

About 8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen

8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen (PubChem CID 162115022) has the molecular formula C21H31O8- and a molecular weight of 411.47 g/mol. Its IUPAC name is 8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen.

Molecular Properties

Compound Name8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen
PubChem CID162115022
Molecular FormulaC21H31O8-
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen
SMILESC.C.O=C1OC2(CCCC2)OC(=O)C1=CC=CC1=C([O-])OC2(CCCC2)OC1=O.[H][H].[H][H]
InChIInChI=1S/C19H20O8.2CH4.2H2/c20-14-12(15(21)25-18(24-14)8-1-2-9-18)6-5-7-13-16(22)26-19(27-17(13)23)10-3-4-11-19;;;;/h5-7,20H,1-4,8-11H2;2*1H4;2*1H/p-1
InChIKeyZGQOZTHXHZYDIY-UHFFFAOYSA-M
XLogP3.02
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen?
The IUPAC name of 8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen (CID 162115022) is 8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen.
What is the SMILES notation for 8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen?
The canonical SMILES for 8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen is C.C.O=C1OC2(CCCC2)OC(=O)C1=CC=CC1=C([O-])OC2(CCCC2)OC1=O.[H][H].[H][H].
What is the InChIKey of 8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen?
The InChIKey is ZGQOZTHXHZYDIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20O8.2CH4.2H2/c20-14-12(15(21)25-18(24-14)8-1-2-9-18)6-5-7-13-16(22)26-19(27-17(13)23)10-3-4-11-19;;;;/h5-7,20H,1-4,8-11H2;2*1H4;2*1H/p-1.
What are the key properties of 8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen?
8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen has a molecular weight of 411.47 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen is sourced from PubChem (CID 162115022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).