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

C16H26O7 — CID 139587468

IUPAC(4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid
SMILESC[C@H](CC[C@H](O)C=CC(=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)/t11-,12-,13+,14+/m1/s1
InChIKeyORRRSPCMMIBQHB-MQYQWHSLSA-N
MW330.38 g/mol
LogP0.78
Rot. Bonds11

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

(4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid (PubChem CID 139587468) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is (4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid.

Molecular Properties

Compound Name(4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid
PubChem CID139587468
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid
SMILESC[C@H](CC[C@H](O)C=CC(=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)/t11-,12-,13+,14+/m1/s1
InChIKeyORRRSPCMMIBQHB-MQYQWHSLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid?
The IUPAC name of (4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid (CID 139587468) is (4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid.
What is the SMILES notation for (4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid?
The canonical SMILES for (4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid is C[C@H](CC[C@H](O)C=CC(=O)O)OC(=O)C=C[C@@H](O)CC[C@@H](C)O.
What is the InChIKey of (4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid?
The InChIKey is ORRRSPCMMIBQHB-MQYQWHSLSA-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)/t11-,12-,13+,14+/m1/s1.
What are the key properties of (4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid?
(4S,7R)-7-[(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 (4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid is sourced from PubChem (CID 139587468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).