3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen

C27H43O8- — CID 160651494

IUPAC3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen
SMILESC.C.CC1CCCC(C)C12OC(=O)C(=CC=CC1=C([O-])OC3(OC1=O)C(C)CCCC3C)C(=O)O2.[H][H].[H][H]
InChIInChI=1S/C25H32O8.2CH4.2H2/c1-14-8-5-9-15(2)24(14)30-20(26)18(21(27)31-24)12-7-13-19-22(28)32-25(33-23(19)29)16(3)10-6-11-17(25)4;;;;/h7,12-17,26H,5-6,8-11H2,1-4H3;2*1H4;2*1H/p-1/b12-7?,19-13-;;;;
InChIKeyRKMDUEVIWFVFPE-RFUVYVOBSA-M
MW495.63 g/mol
LogP4.78
Rot. Bonds2

About 3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen

3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen (PubChem CID 160651494) has the molecular formula C27H43O8- and a molecular weight of 495.63 g/mol. Its IUPAC name is 3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen.

Molecular Properties

Compound Name3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen
PubChem CID160651494
Molecular FormulaC27H43O8-
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Name3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen
SMILESC.C.CC1CCCC(C)C12OC(=O)C(=CC=CC1=C([O-])OC3(OC1=O)C(C)CCCC3C)C(=O)O2.[H][H].[H][H]
InChIInChI=1S/C25H32O8.2CH4.2H2/c1-14-8-5-9-15(2)24(14)30-20(26)18(21(27)31-24)12-7-13-19-22(28)32-25(33-23(19)29)16(3)10-6-11-17(25)4;;;;/h7,12-17,26H,5-6,8-11H2,1-4H3;2*1H4;2*1H/p-1/b12-7?,19-13-;;;;
InChIKeyRKMDUEVIWFVFPE-RFUVYVOBSA-M
XLogP4.78
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.78
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 3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen?
The IUPAC name of 3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen (CID 160651494) is 3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen.
What is the SMILES notation for 3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen?
The canonical SMILES for 3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen is C.C.CC1CCCC(C)C12OC(=O)C(=CC=CC1=C([O-])OC3(OC1=O)C(C)CCCC3C)C(=O)O2.[H][H].[H][H].
What is the InChIKey of 3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen?
The InChIKey is RKMDUEVIWFVFPE-RFUVYVOBSA-M. The full InChI is InChI=1S/C25H32O8.2CH4.2H2/c1-14-8-5-9-15(2)24(14)30-20(26)18(21(27)31-24)12-7-13-19-22(28)32-25(33-23(19)29)16(3)10-6-11-17(25)4;;;;/h7,12-17,26H,5-6,8-11H2,1-4H3;2*1H4;2*1H/p-1/b12-7?,19-13-;;;;.
What are the key properties of 3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen?
3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen has a molecular weight of 495.63 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen is sourced from PubChem (CID 160651494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).