(E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid

C16H26O7 — CID 132969610

IUPAC(E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid
SMILESC[C@H](CC[C@H](O)/C=C/C(=O)O)OC(=O)/C=C/[C@@H](O)CC[C@@H](C)O
InChIInChI=1S/C16H26O7/c1-11(17)3-5-13(18)8-10-16(22)23-12(2)4-6-14(19)7-9-15(20)21/h7-14,17-19H,3-6H2,1-2H3,(H,20,21)/b9-7+,10-8+/t11-,12-,13+,14+/m1/s1
InChIKeyORRRSPCMMIBQHB-UTBFYLPBSA-N
MW330.38 g/mol
LogP0.78
Rot. Bonds11

About (E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid

(E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid (PubChem CID 132969610) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is (E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid.

Molecular Properties

Compound Name(E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid
PubChem CID132969610
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid
SMILESC[C@H](CC[C@H](O)/C=C/C(=O)O)OC(=O)/C=C/[C@@H](O)CC[C@@H](C)O
InChIInChI=1S/C16H26O7/c1-11(17)3-5-13(18)8-10-16(22)23-12(2)4-6-14(19)7-9-15(20)21/h7-14,17-19H,3-6H2,1-2H3,(H,20,21)/b9-7+,10-8+/t11-,12-,13+,14+/m1/s1
InChIKeyORRRSPCMMIBQHB-UTBFYLPBSA-N
XLogP0.78
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-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

[(2R,3S)-3-hydroxypent-4-en-2-yl] (E,4R,7R)-4-hydroxy-7-prop-2-enoyloxyoct-2-enoate
CID 57342766
(2Z,4E,6R,9R)-6,9-dihydroxydeca-2,4-dienoic acid
CID 139589661
[(2R)-4-(5-oxooxolan-2-yl)butan-2-yl] (E,4S,7R)-4,7-dihydroxyoct-2-enoate
CID 25067847
(E,5R,8R)-5,8-dihydroxynon-3-en-2-one
CID 10866796
5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid
CID 87869498
(E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid
CID 18683855
acetic acid;hexane-2,5-diol
CID 71365730
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
4-hydroxyheptacos-2-enoic acid
CID 88698148
(E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid
CID 11278869
carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate
CID 10959149
(Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid
CID 101285938

Frequently Asked Questions

What is the IUPAC name of (E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid?
The IUPAC name of (E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid (CID 132969610) is (E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid.
What is the SMILES notation for (E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid?
The canonical SMILES for (E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid is C[C@H](CC[C@H](O)/C=C/C(=O)O)OC(=O)/C=C/[C@@H](O)CC[C@@H](C)O.
What is the InChIKey of (E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid?
The InChIKey is ORRRSPCMMIBQHB-UTBFYLPBSA-N. The full InChI is InChI=1S/C16H26O7/c1-11(17)3-5-13(18)8-10-16(22)23-12(2)4-6-14(19)7-9-15(20)21/h7-14,17-19H,3-6H2,1-2H3,(H,20,21)/b9-7+,10-8+/t11-,12-,13+,14+/m1/s1.
What are the key properties of (E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid?
(E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid has a molecular weight of 330.38 g/mol, XLogP of 0.78, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid is sourced from PubChem (CID 132969610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).