[4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

C22H36O7 — CID 59203898

IUPAC[4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)OC1C(C)OC(O[C@](C)(C=C)CC)C(O)C1O
InChIInChI=1S/C22H36O7/c1-8-21(6,26)13-11-12-14(4)19(25)28-18-15(5)27-20(17(24)16(18)23)29-22(7,9-2)10-3/h8-9,12,15-18,20,23-24,26H,1-2,10-11,13H2,3-7H3/b14-12+/t15?,16?,17?,18?,20?,21?,22-/m1/s1
InChIKeyGUCDTJHPPWPFQO-RPRSPHHTSA-N
MW412.52 g/mol
LogP2.40
Rot. Bonds10

About [4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

[4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (PubChem CID 59203898) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is [4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.

Molecular Properties

Compound Name[4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
PubChem CID59203898
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name[4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)OC1C(C)OC(O[C@](C)(C=C)CC)C(O)C1O
InChIInChI=1S/C22H36O7/c1-8-21(6,26)13-11-12-14(4)19(25)28-18-15(5)27-20(17(24)16(18)23)29-22(7,9-2)10-3/h8-9,12,15-18,20,23-24,26H,1-2,10-11,13H2,3-7H3/b14-12+/t15?,16?,17?,18?,20?,21?,22-/m1/s1
InChIKeyGUCDTJHPPWPFQO-RPRSPHHTSA-N
XLogP2.40
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate 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 [4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The IUPAC name of [4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (CID 59203898) is [4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.
What is the SMILES notation for [4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The canonical SMILES for [4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is C=CC(C)(O)CC/C=C(\C)C(=O)OC1C(C)OC(O[C@](C)(C=C)CC)C(O)C1O.
What is the InChIKey of [4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The InChIKey is GUCDTJHPPWPFQO-RPRSPHHTSA-N. The full InChI is InChI=1S/C22H36O7/c1-8-21(6,26)13-11-12-14(4)19(25)28-18-15(5)27-20(17(24)16(18)23)29-22(7,9-2)10-3/h8-9,12,15-18,20,23-24,26H,1-2,10-11,13H2,3-7H3/b14-12+/t15?,16?,17?,18?,20?,21?,22-/m1/s1.
What are the key properties of [4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
[4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate has a molecular weight of 412.52 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-methyl-6-[(3S)-3-methylpent-1-en-3-yl]oxyoxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is sourced from PubChem (CID 59203898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).