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

C18H26O8 — CID 25067797

IUPAC(E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid
SMILESCC(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O[C@H](C)CCC(=O)/C=C/C(=O)O
InChIInChI=1S/C18H26O8/c1-12(25-14(3)19)4-6-16(21)9-11-18(24)26-13(2)5-7-15(20)8-10-17(22)23/h8-13,16,21H,4-7H2,1-3H3,(H,22,23)/b10-8+,11-9+/t12-,13-,16+/m1/s1
InChIKeyKYDNYEGAUYICTF-ZAPCSRIXSA-N
MW370.40 g/mol
LogP1.56
Rot. Bonds12

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

(E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid (PubChem CID 25067797) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is (E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid.

Molecular Properties

Compound Name(E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid
PubChem CID25067797
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name(E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid
SMILESCC(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O[C@H](C)CCC(=O)/C=C/C(=O)O
InChIInChI=1S/C18H26O8/c1-12(25-14(3)19)4-6-16(21)9-11-18(24)26-13(2)5-7-15(20)8-10-17(22)23/h8-13,16,21H,4-7H2,1-3H3,(H,22,23)/b10-8+,11-9+/t12-,13-,16+/m1/s1
InChIKeyKYDNYEGAUYICTF-ZAPCSRIXSA-N
XLogP1.56
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid?
The IUPAC name of (E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid (CID 25067797) is (E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid.
What is the SMILES notation for (E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid?
The canonical SMILES for (E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid is CC(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O[C@H](C)CCC(=O)/C=C/C(=O)O.
What is the InChIKey of (E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid?
The InChIKey is KYDNYEGAUYICTF-ZAPCSRIXSA-N. The full InChI is InChI=1S/C18H26O8/c1-12(25-14(3)19)4-6-16(21)9-11-18(24)26-13(2)5-7-15(20)8-10-17(22)23/h8-13,16,21H,4-7H2,1-3H3,(H,22,23)/b10-8+,11-9+/t12-,13-,16+/m1/s1.
What are the key properties of (E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid?
(E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid has a molecular weight of 370.40 g/mol, XLogP of 1.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid is sourced from PubChem (CID 25067797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).