(2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid

C15H20O7 — CID 11243879

IUPAC(2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/[C@@]1(O)[C@]2(C)C[C@@H](O)[C@H](O)[C@@]1(C)C(=O)O2
InChIInChI=1S/C15H20O7/c1-8(6-10(17)18)4-5-15(21)13(2)7-9(16)11(19)14(15,3)12(20)22-13/h4-6,9,11,16,19,21H,7H2,1-3H3,(H,17,18)/b5-4+,8-6-/t9-,11+,13+,14+,15-/m1/s1
InChIKeyGEEFIZNKWFRPBI-MVVUQINLSA-N
MW312.32 g/mol
LogP-0.25
Rot. Bonds3

About (2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid

(2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid (PubChem CID 11243879) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is (2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid
PubChem CID11243879
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name(2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/[C@@]1(O)[C@]2(C)C[C@@H](O)[C@H](O)[C@@]1(C)C(=O)O2
InChIInChI=1S/C15H20O7/c1-8(6-10(17)18)4-5-15(21)13(2)7-9(16)11(19)14(15,3)12(20)22-13/h4-6,9,11,16,19,21H,7H2,1-3H3,(H,17,18)/b5-4+,8-6-/t9-,11+,13+,14+,15-/m1/s1
InChIKeyGEEFIZNKWFRPBI-MVVUQINLSA-N
XLogP-0.25
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid (CID 11243879) is (2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C/[C@@]1(O)[C@]2(C)C[C@@H](O)[C@H](O)[C@@]1(C)C(=O)O2.
What is the InChIKey of (2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid?
The InChIKey is GEEFIZNKWFRPBI-MVVUQINLSA-N. The full InChI is InChI=1S/C15H20O7/c1-8(6-10(17)18)4-5-15(21)13(2)7-9(16)11(19)14(15,3)12(20)22-13/h4-6,9,11,16,19,21H,7H2,1-3H3,(H,17,18)/b5-4+,8-6-/t9-,11+,13+,14+,15-/m1/s1.
What are the key properties of (2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid?
(2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid has a molecular weight of 312.32 g/mol, XLogP of -0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 11243879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).