2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

C22H24FNO8 — CID 72758268

IUPAC2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCCC=CC(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1F)C2O
InChIInChI=1S/C22H24FNO8/c1-4-5-10-14(25)15(26)16-11(2)17(27)21(32-16)19(29)22(31-3,24-20(21)30)18(28)12-8-6-7-9-13(12)23/h5-10,14-15,19,25-26,29H,4H2,1-3H3,(H,24,30)
InChIKeyCMCMOKIZWKBEAS-UHFFFAOYSA-N
MW449.43 g/mol
LogP0.14
Rot. Bonds7

About 2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 72758268) has the molecular formula C22H24FNO8 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.

Molecular Properties

Compound Name2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
PubChem CID72758268
Molecular FormulaC22H24FNO8
Molecular Weight449.43 g/mol
Exact Mass449.15
IUPAC Name2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCCC=CC(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1F)C2O
InChIInChI=1S/C22H24FNO8/c1-4-5-10-14(25)15(26)16-11(2)17(27)21(32-16)19(29)22(31-3,24-20(21)30)18(28)12-8-6-7-9-13(12)23/h5-10,14-15,19,25-26,29H,4H2,1-3H3,(H,24,30)
InChIKeyCMCMOKIZWKBEAS-UHFFFAOYSA-N
XLogP0.14
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S,8S,9R)-8-benzoyl-2-[(Z,1R,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 146683975
methyl (E,4S,5S)-5-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-4,5-dihydroxypent-2-enoate
CID 44565127
(5S,8S,9R)-8-benzoyl-2-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 134842399
(5S,8S,9R)-8-benzoyl-2-[(E)-hex-1-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 137349904
(E)-1-(2-fluorophenyl)pent-2-en-1-one
CID 103942635
(5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 11338934
ethyl 3-fluoro-2-(2-fluorophenyl)prop-2-enoate
CID 144859412
1-(2-fluorophenyl)-2-hydroxybutan-1-one
CID 103453135
(4-ethylpiperidin-4-yl)-(2-fluorophenyl)methanone
CID 116568013
(Z)-3-ethoxy-1-(2-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 164845141
methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 7310807
ethyl 2-amino-2-[(2-fluorobenzoyl)hydrazinylidene]acetate
CID 174974451

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The IUPAC name of 2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 72758268) is 2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.
What is the SMILES notation for 2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The canonical SMILES for 2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CCC=CC(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1F)C2O.
What is the InChIKey of 2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is CMCMOKIZWKBEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO8/c1-4-5-10-14(25)15(26)16-11(2)17(27)21(32-16)19(29)22(31-3,24-20(21)30)18(28)12-8-6-7-9-13(12)23/h5-10,14-15,19,25-26,29H,4H2,1-3H3,(H,24,30).
What are the key properties of 2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 449.43 g/mol, XLogP of 0.14, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyhex-3-enyl)-8-(2-fluorobenzoyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 72758268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).