(E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid

C20H24O7 — CID 132967548

IUPAC(E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid
SMILESCC(=O)C[C@H](C)C(=O)C1=C(O)[C@@]2(C[C@@H](C)C(C)=C[C@H]2/C=C/C(=O)O)OC1=O
InChIInChI=1S/C20H24O7/c1-10-8-14(5-6-15(22)23)20(9-12(10)3)18(25)16(19(26)27-20)17(24)11(2)7-13(4)21/h5-6,8,11-12,14,25H,7,9H2,1-4H3,(H,22,23)/b6-5+/t11-,12+,14+,20-/m0/s1
InChIKeyJOZRZQMZAIQZPI-MAANMWGLSA-N
MW376.41 g/mol
LogP2.52
Rot. Bonds6

About (E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid

(E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid (PubChem CID 132967548) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is (E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid
PubChem CID132967548
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name(E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid
SMILESCC(=O)C[C@H](C)C(=O)C1=C(O)[C@@]2(C[C@@H](C)C(C)=C[C@H]2/C=C/C(=O)O)OC1=O
InChIInChI=1S/C20H24O7/c1-10-8-14(5-6-15(22)23)20(9-12(10)3)18(25)16(19(26)27-20)17(24)11(2)7-13(4)21/h5-6,8,11-12,14,25H,7,9H2,1-4H3,(H,22,23)/b6-5+/t11-,12+,14+,20-/m0/s1
InChIKeyJOZRZQMZAIQZPI-MAANMWGLSA-N
XLogP2.52
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid (CID 132967548) is (E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid is CC(=O)C[C@H](C)C(=O)C1=C(O)[C@@]2(C[C@@H](C)C(C)=C[C@H]2/C=C/C(=O)O)OC1=O.
What is the InChIKey of (E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid?
The InChIKey is JOZRZQMZAIQZPI-MAANMWGLSA-N. The full InChI is InChI=1S/C20H24O7/c1-10-8-14(5-6-15(22)23)20(9-12(10)3)18(25)16(19(26)27-20)17(24)11(2)7-13(4)21/h5-6,8,11-12,14,25H,7,9H2,1-4H3,(H,22,23)/b6-5+/t11-,12+,14+,20-/m0/s1.
What are the key properties of (E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid?
(E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid has a molecular weight of 376.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(5S,6R,9R)-4-hydroxy-8,9-dimethyl-3-[(2S)-2-methyl-4-oxopentanoyl]-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]prop-2-enoic acid is sourced from PubChem (CID 132967548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).