[(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate

C17H28O7 — CID 139583592

IUPAC[(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate
SMILESCOC(=O)C=C[C@@H](O)CC[C@@H](C)OC(=O)C=C[C@@H](O)CC[C@@H](C)O
InChIInChI=1S/C17H28O7/c1-12(18)4-6-14(19)9-11-17(22)24-13(2)5-7-15(20)8-10-16(21)23-3/h8-15,18-20H,4-7H2,1-3H3/t12-,13-,14+,15+/m1/s1
InChIKeyVEDYDEVHOOQRCN-KBXIAJHMSA-N
MW344.40 g/mol
LogP0.87
Rot. Bonds11

About [(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate

[(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate (PubChem CID 139583592) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is [(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate.

Molecular Properties

Compound Name[(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate
PubChem CID139583592
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name[(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate
SMILESCOC(=O)C=C[C@@H](O)CC[C@@H](C)OC(=O)C=C[C@@H](O)CC[C@@H](C)O
InChIInChI=1S/C17H28O7/c1-12(18)4-6-14(19)9-11-17(22)24-13(2)5-7-15(20)8-10-16(21)23-3/h8-15,18-20H,4-7H2,1-3H3/t12-,13-,14+,15+/m1/s1
InChIKeyVEDYDEVHOOQRCN-KBXIAJHMSA-N
XLogP0.87
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate?
The IUPAC name of [(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate (CID 139583592) is [(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate.
What is the SMILES notation for [(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate?
The canonical SMILES for [(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate is COC(=O)C=C[C@@H](O)CC[C@@H](C)OC(=O)C=C[C@@H](O)CC[C@@H](C)O.
What is the InChIKey of [(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate?
The InChIKey is VEDYDEVHOOQRCN-KBXIAJHMSA-N. The full InChI is InChI=1S/C17H28O7/c1-12(18)4-6-14(19)9-11-17(22)24-13(2)5-7-15(20)8-10-16(21)23-3/h8-15,18-20H,4-7H2,1-3H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of [(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate?
[(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate has a molecular weight of 344.40 g/mol, XLogP of 0.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-hydroxy-8-methoxy-8-oxooct-6-en-2-yl] (4S,7R)-4,7-dihydroxyoct-2-enoate is sourced from PubChem (CID 139583592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).