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

C20H28O8 — CID 165368370

IUPAC(E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-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)CC/C(O)=C1/C(=O)CCOC1=O
InChIInChI=1S/C20H28O8/c1-4-13(3)17(23)20(27,19(25)26)10-5-6-12(2)7-8-14(21)16-15(22)9-11-28-18(16)24/h5,10,13,17,21,23,27H,2,4,6-9,11H2,1,3H3,(H,25,26)/b10-5+,16-14+/t13-,17+,20-/m0/s1
InChIKeyWFFAUGNCSNVLAR-PSOVDBSESA-N
MW396.44 g/mol
LogP1.82
Rot. Bonds10

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

(E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid (PubChem CID 165368370) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is (E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid.

Molecular Properties

Compound Name(E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid
PubChem CID165368370
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name(E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-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)CC/C(O)=C1/C(=O)CCOC1=O
InChIInChI=1S/C20H28O8/c1-4-13(3)17(23)20(27,19(25)26)10-5-6-12(2)7-8-14(21)16-15(22)9-11-28-18(16)24/h5,10,13,17,21,23,27H,2,4,6-9,11H2,1,3H3,(H,25,26)/b10-5+,16-14+/t13-,17+,20-/m0/s1
InChIKeyWFFAUGNCSNVLAR-PSOVDBSESA-N
XLogP1.82
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Penicilazaphilone B
CID 46871989
[(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 6475612
(E,2S)-2-hydroxy-2-((1R,2S)-1-hydroxy-2-methylbutyl)-9-((6R)-6-methyl-2,4-dioxooxan-3-yl)-6-methylidene-9-oxonon-3-enoic acid
CID 101297698
Geumsanol C
CID 38350096
Geumsanol D
CID 132578871
[3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 75411965
3-(3,4-Dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
CID 74137511
[3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 78412001
(7R,8R,8aR)-3-[(E,3R,4S,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
CID 101519298
Geumsanol E
CID 139583659
Lunatoic acid E
CID 156582564
(7R,8R,8aR)-3-[(3R,4S,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
CID 163015932

Frequently Asked Questions

What is the IUPAC name of (E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid?
The IUPAC name of (E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid (CID 165368370) is (E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid.
What is the SMILES notation for (E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid?
The canonical SMILES for (E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-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)CC/C(O)=C1/C(=O)CCOC1=O.
What is the InChIKey of (E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid?
The InChIKey is WFFAUGNCSNVLAR-PSOVDBSESA-N. The full InChI is InChI=1S/C20H28O8/c1-4-13(3)17(23)20(27,19(25)26)10-5-6-12(2)7-8-14(21)16-15(22)9-11-28-18(16)24/h5,10,13,17,21,23,27H,2,4,6-9,11H2,1,3H3,(H,25,26)/b10-5+,16-14+/t13-,17+,20-/m0/s1.
What are the key properties of (E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid?
(E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid has a molecular weight of 396.44 g/mol, XLogP of 1.82, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,9E)-9-(2,4-dioxooxan-3-ylidene)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enoic acid is sourced from PubChem (CID 165368370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).