(E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid

C16H26O7 — CID 11067483

IUPAC(E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid
SMILESCOCO[C@@H](C/C=C/C(=O)O)C[C@@H](C)OC(=O)/C=C/C[C@@H](C)O
InChIInChI=1S/C16H26O7/c1-12(17)6-4-9-16(20)23-13(2)10-14(22-11-21-3)7-5-8-15(18)19/h4-5,8-9,12-14,17H,6-7,10-11H2,1-3H3,(H,18,19)/b8-5+,9-4+/t12-,13-,14+/m1/s1
InChIKeyFAEZBZXEEIEKRN-DYMYSYLKSA-N
MW330.38 g/mol
LogP1.66
Rot. Bonds12

About (E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid

(E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid (PubChem CID 11067483) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is (E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid.

Molecular Properties

Compound Name(E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid
PubChem CID11067483
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid
SMILESCOCO[C@@H](C/C=C/C(=O)O)C[C@@H](C)OC(=O)/C=C/C[C@@H](C)O
InChIInChI=1S/C16H26O7/c1-12(17)6-4-9-16(20)23-13(2)10-14(22-11-21-3)7-5-8-15(18)19/h4-5,8-9,12-14,17H,6-7,10-11H2,1-3H3,(H,18,19)/b8-5+,9-4+/t12-,13-,14+/m1/s1
InChIKeyFAEZBZXEEIEKRN-DYMYSYLKSA-N
XLogP1.66
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid?
The IUPAC name of (E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid (CID 11067483) is (E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid.
What is the SMILES notation for (E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid?
The canonical SMILES for (E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid is COCO[C@@H](C/C=C/C(=O)O)C[C@@H](C)OC(=O)/C=C/C[C@@H](C)O.
What is the InChIKey of (E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid?
The InChIKey is FAEZBZXEEIEKRN-DYMYSYLKSA-N. The full InChI is InChI=1S/C16H26O7/c1-12(17)6-4-9-16(20)23-13(2)10-14(22-11-21-3)7-5-8-15(18)19/h4-5,8-9,12-14,17H,6-7,10-11H2,1-3H3,(H,18,19)/b8-5+,9-4+/t12-,13-,14+/m1/s1.
What are the key properties of (E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid?
(E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid has a molecular weight of 330.38 g/mol, XLogP of 1.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid is sourced from PubChem (CID 11067483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).