3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione

C28H33ClO8 — CID 59079282

IUPAC3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCC1CCCCC12OC(=O)C(=CC1=C(Cl)/C(=C/C3=C(O)OC4(CCCCC4C)OC3=O)CCC1)C(=O)O2
InChIInChI=1S/C28H33ClO8/c1-16-8-3-5-12-27(16)34-23(30)20(24(31)35-27)14-18-10-7-11-19(22(18)29)15-21-25(32)36-28(37-26(21)33)13-6-4-9-17(28)2/h14-17,30H,3-13H2,1-2H3/b18-14+,21-15-
InChIKeyNSYVBVXEOWJTTH-PYBTYBIFSA-N
MW533.02 g/mol
LogP5.77
Rot. Bonds2

About 3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 59079282) has the molecular formula C28H33ClO8 and a molecular weight of 533.02 g/mol. Its IUPAC name is 3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID59079282
Molecular FormulaC28H33ClO8
Molecular Weight533.02 g/mol
Exact Mass532.19
IUPAC Name3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCC1CCCCC12OC(=O)C(=CC1=C(Cl)/C(=C/C3=C(O)OC4(CCCCC4C)OC3=O)CCC1)C(=O)O2
InChIInChI=1S/C28H33ClO8/c1-16-8-3-5-12-27(16)34-23(30)20(24(31)35-27)14-18-10-7-11-19(22(18)29)15-21-25(32)36-28(37-26(21)33)13-6-4-9-17(28)2/h14-17,30H,3-13H2,1-2H3/b18-14+,21-15-
InChIKeyNSYVBVXEOWJTTH-PYBTYBIFSA-N
XLogP5.77
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.02
LogP ≤ 55.77
H-Bond Donors ≤ 51
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'}

Analyze 3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

5-[7-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 59043284
12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione
CID 147249071
3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
CID 59839194
3-[5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 73164429
(3E)-2-hydroxy-3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione
CID 91309719
4-methyl-1,2-dioxaspiro[2.5]octane
CID 15728156
(2S,6S)-6-methyl-2-phenyl-1,4-dioxaspiro[4.5]decan-3-one
CID 101235287
9-methylspiro[3.5]nonan-3-one
CID 557033
6-methyl-3-methylidene-1,4-dioxaspiro[4.5]decane
CID 13168930
(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 25214033
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
(10R)-10-methylspiro[4.5]decan-4-one
CID 130834325

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 59079282) is 3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione is CC1CCCCC12OC(=O)C(=CC1=C(Cl)/C(=C/C3=C(O)OC4(CCCCC4C)OC3=O)CCC1)C(=O)O2.
What is the InChIKey of 3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is NSYVBVXEOWJTTH-PYBTYBIFSA-N. The full InChI is InChI=1S/C28H33ClO8/c1-16-8-3-5-12-27(16)34-23(30)20(24(31)35-27)14-18-10-7-11-19(22(18)29)15-21-25(32)36-28(37-26(21)33)13-6-4-9-17(28)2/h14-17,30H,3-13H2,1-2H3/b18-14+,21-15-.
What are the key properties of 3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 533.02 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-2-chloro-3-[(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)methylidene]cyclohexen-1-yl]methylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 59079282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).