(E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid

C21H30O7 — CID 54721398

IUPAC(E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid
SMILESC=C(C/C=C/[C@@H](C(=O)O)[C@H](O)[C@@H](C)CC)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C21H30O7/c1-5-13(3)19(24)15(20(25)26)8-6-7-12(2)9-10-16(22)18-17(23)11-14(4)28-21(18)27/h6,8,13-15,19,22,24H,2,5,7,9-11H2,1,3-4H3,(H,25,26)/b8-6+,18-16+/t13-,14+,15+,19+/m0/s1
InChIKeyPTFWWYUZXHTFQD-BAAUPPRYSA-N
MW394.46 g/mol
LogP3.09
Rot. Bonds10

About (E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid

(E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid (PubChem CID 54721398) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is (E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid.

Molecular Properties

Compound Name(E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid
PubChem CID54721398
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name(E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid
SMILESC=C(C/C=C/[C@@H](C(=O)O)[C@H](O)[C@@H](C)CC)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C21H30O7/c1-5-13(3)19(24)15(20(25)26)8-6-7-12(2)9-10-16(22)18-17(23)11-14(4)28-21(18)27/h6,8,13-15,19,22,24H,2,5,7,9-11H2,1,3-4H3,(H,25,26)/b8-6+,18-16+/t13-,14+,15+,19+/m0/s1
InChIKeyPTFWWYUZXHTFQD-BAAUPPRYSA-N
XLogP3.09
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Related Compounds

(E,2R,6R,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]non-3-enoic acid
CID 54720494
(2S)-2,9-dihydroxy-2-[(1S,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid
CID 162866289
(4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 122406002
(4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7Z)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 54704453
(2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid
CID 54693553
(2R,6S,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid
CID 54725624
methyl (E,2R,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoate
CID 54693565
(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246
(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 131851967
(5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide
CID 165368401
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
(5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide
CID 165368397

Frequently Asked Questions

What is the IUPAC name of (E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid?
The IUPAC name of (E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid (CID 54721398) is (E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid.
What is the SMILES notation for (E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid?
The canonical SMILES for (E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid is C=C(C/C=C/[C@@H](C(=O)O)[C@H](O)[C@@H](C)CC)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O.
What is the InChIKey of (E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid?
The InChIKey is PTFWWYUZXHTFQD-BAAUPPRYSA-N. The full InChI is InChI=1S/C21H30O7/c1-5-13(3)19(24)15(20(25)26)8-6-7-12(2)9-10-16(22)18-17(23)11-14(4)28-21(18)27/h6,8,13-15,19,22,24H,2,5,7,9-11H2,1,3-4H3,(H,25,26)/b8-6+,18-16+/t13-,14+,15+,19+/m0/s1.
What are the key properties of (E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid?
(E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid has a molecular weight of 394.46 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid is sourced from PubChem (CID 54721398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).