(E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid

C21H30O7 — CID 165368372

IUPAC(E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid
SMILESC=C(C/C=C/[C@@](O)(C(=O)O)[C@H](O)[C@@H](C)CC)CCC(O)=C1C(=O)CCCC1=O
InChIInChI=1S/C21H30O7/c1-4-14(3)19(25)21(28,20(26)27)12-6-7-13(2)10-11-17(24)18-15(22)8-5-9-16(18)23/h6,12,14,19,24-25,28H,2,4-5,7-11H2,1,3H3,(H,26,27)/b12-6+/t14-,19+,21-/m0/s1
InChIKeySOAHOMLNQCMXTC-PLDOSILXSA-N
MW394.46 g/mol
LogP2.63
Rot. Bonds10

About (E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid

(E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid (PubChem CID 165368372) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is (E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid
PubChem CID165368372
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name(E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid
SMILESC=C(C/C=C/[C@@](O)(C(=O)O)[C@H](O)[C@@H](C)CC)CCC(O)=C1C(=O)CCCC1=O
InChIInChI=1S/C21H30O7/c1-4-14(3)19(25)21(28,20(26)27)12-6-7-13(2)10-11-17(24)18-15(22)8-5-9-16(18)23/h6,12,14,19,24-25,28H,2,4-5,7-11H2,1,3H3,(H,26,27)/b12-6+/t14-,19+,21-/m0/s1
InChIKeySOAHOMLNQCMXTC-PLDOSILXSA-N
XLogP2.63
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.63
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid?
The IUPAC name of (E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid (CID 165368372) is (E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid.
What is the SMILES notation for (E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid?
The canonical SMILES for (E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid is C=C(C/C=C/[C@@](O)(C(=O)O)[C@H](O)[C@@H](C)CC)CCC(O)=C1C(=O)CCCC1=O.
What is the InChIKey of (E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid?
The InChIKey is SOAHOMLNQCMXTC-PLDOSILXSA-N. The full InChI is InChI=1S/C21H30O7/c1-4-14(3)19(25)21(28,20(26)27)12-6-7-13(2)10-11-17(24)18-15(22)8-5-9-16(18)23/h6,12,14,19,24-25,28H,2,4-5,7-11H2,1,3H3,(H,26,27)/b12-6+/t14-,19+,21-/m0/s1.
What are the key properties of (E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid?
(E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid has a molecular weight of 394.46 g/mol, XLogP of 2.63, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-9-(2,6-dioxocyclohexylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid is sourced from PubChem (CID 165368372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).