(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-enoic acid

C21H30O7 — CID 54696039

IUPAC(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-enoic acid
SMILESC=C(C/C=C/[C@@H](C(=O)O)[C@H](O)[C@@H](C)CC)CC/C(O)=C1\[13C](=[18O])C[13C@@H](C)[18O][13C]1=[18O]
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/i14+1,17+1,21+1,23+2,27+2,28+2
InChIKeyPTFWWYUZXHTFQD-RVXYFMAXSA-N
MW403.44 g/mol
LogP3.09
Rot. Bonds10

About (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-enoic acid

(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-enoic acid (PubChem CID 54696039) has the molecular formula C21H30O7 and a molecular weight of 403.44 g/mol. Its IUPAC name is (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-enoic acid.

Molecular Properties

Compound Name(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-enoic acid
PubChem CID54696039
Molecular FormulaC21H30O7
Molecular Weight403.44 g/mol
Exact Mass403.22
IUPAC Name(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-enoic acid
SMILESC=C(C/C=C/[C@@H](C(=O)O)[C@H](O)[C@@H](C)CC)CC/C(O)=C1\[13C](=[18O])C[13C@@H](C)[18O][13C]1=[18O]
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/i14+1,17+1,21+1,23+2,27+2,28+2
InChIKeyPTFWWYUZXHTFQD-RVXYFMAXSA-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 ≤ 500403.44
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'}

Analyze (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-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-enoic acid?
The IUPAC name of (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-enoic acid (CID 54696039) is (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-enoic acid.
What is the SMILES notation for (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-enoic acid?
The canonical SMILES for (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-enoic acid is C=C(C/C=C/[C@@H](C(=O)O)[C@H](O)[C@@H](C)CC)CC/C(O)=C1\[13C](=[18O])C[13C@@H](C)[18O][13C]1=[18O].
What is the InChIKey of (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-enoic acid?
The InChIKey is PTFWWYUZXHTFQD-RVXYFMAXSA-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/i14+1,17+1,21+1,23+2,27+2,28+2.
What are the key properties of (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-enoic acid?
(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-enoic acid has a molecular weight of 403.44 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,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-enoic acid is sourced from PubChem (CID 54696039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).