[(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate

C23H34O5 — CID 57114795

IUPAC[(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate
SMILESCC=CC=C[C@](C)(O)CC=COC(=O)C(=C(C)CCCCO)[C@H]1CCCC1=O
InChIInChI=1S/C23H34O5/c1-4-5-7-14-23(3,27)15-10-17-28-22(26)21(18(2)11-6-8-16-24)19-12-9-13-20(19)25/h4-5,7,10,14,17,19,24,27H,6,8-9,11-13,15-16H2,1-3H3/t19-,23-/m0/s1
InChIKeyVCVFMCMJTCOPHI-CVDCTZTESA-N
MW390.52 g/mol
LogP4.16
Rot. Bonds11

About [(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate

[(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate (PubChem CID 57114795) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate.

Molecular Properties

Compound Name[(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate
PubChem CID57114795
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate
SMILESCC=CC=C[C@](C)(O)CC=COC(=O)C(=C(C)CCCCO)[C@H]1CCCC1=O
InChIInChI=1S/C23H34O5/c1-4-5-7-14-23(3,27)15-10-17-28-22(26)21(18(2)11-6-8-16-24)19-12-9-13-20(19)25/h4-5,7,10,14,17,19,24,27H,6,8-9,11-13,15-16H2,1-3H3/t19-,23-/m0/s1
InChIKeyVCVFMCMJTCOPHI-CVDCTZTESA-N
XLogP4.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-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

Related Compounds

Sequoiatone E
CID 10872842
Sequoiatone D
CID 10883657
Sequoiatone C
CID 10915738
methyl (6E,7R)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]cyclopenta[c]pyran-5-carboxylate
CID 15382209
Sequoiatone F
CID 11728522
methyl (6Z,7R)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]cyclopenta[c]pyran-5-carboxylate
CID 10761952
Methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate
CID 73193429
Sequoiatone B
CID 139583483
Alternapyrone D
CID 139591186
methyl (6E,7S,7aR)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate
CID 163053861
methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate
CID 163053862
(Z)-8-hydroxy-2-[(1E,3E,6R)-6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldec-6-enoic acid
CID 177643873

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate?
The IUPAC name of [(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate (CID 57114795) is [(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate.
What is the SMILES notation for [(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate?
The canonical SMILES for [(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate is CC=CC=C[C@](C)(O)CC=COC(=O)C(=C(C)CCCCO)[C@H]1CCCC1=O.
What is the InChIKey of [(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate?
The InChIKey is VCVFMCMJTCOPHI-CVDCTZTESA-N. The full InChI is InChI=1S/C23H34O5/c1-4-5-7-14-23(3,27)15-10-17-28-22(26)21(18(2)11-6-8-16-24)19-12-9-13-20(19)25/h4-5,7,10,14,17,19,24,27H,6,8-9,11-13,15-16H2,1-3H3/t19-,23-/m0/s1.
What are the key properties of [(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate?
[(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate has a molecular weight of 390.52 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-hydroxy-4-methylnona-1,5,7-trienyl] 7-hydroxy-3-methyl-2-[(1R)-2-oxocyclopentyl]hept-2-enoate is sourced from PubChem (CID 57114795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).