4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid

C35H56O7 — CID 54243335

IUPAC4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid
SMILESC=C1CC[C@H](CCCCC(C)CCC=C(C)C)[C@H]1C[C@H]1OC1CC(OC1CCCCO1)=C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C35H56O7/c1-24(2)12-11-14-25(3)13-5-6-15-27-19-18-26(4)28(27)22-29-30(40-29)23-31(41-32-16-7-9-20-38-32)34(35(36)37)42-33-17-8-10-21-39-33/h12,25,27-30,32-33H,4-11,13-23H2,1-3H3,(H,36,37)/t25?,27-,28-,29+,30?,32?,33?/m0/s1
InChIKeyQRNLJAIZUPEMML-BYYFDFMTSA-N
MW588.83 g/mol
LogP8.44
Rot. Bonds17

About 4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid

4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid (PubChem CID 54243335) has the molecular formula C35H56O7 and a molecular weight of 588.83 g/mol. Its IUPAC name is 4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid
PubChem CID54243335
Molecular FormulaC35H56O7
Molecular Weight588.83 g/mol
Exact Mass588.40
IUPAC Name4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid
SMILESC=C1CC[C@H](CCCCC(C)CCC=C(C)C)[C@H]1C[C@H]1OC1CC(OC1CCCCO1)=C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C35H56O7/c1-24(2)12-11-14-25(3)13-5-6-15-27-19-18-26(4)28(27)22-29-30(40-29)23-31(41-32-16-7-9-20-38-32)34(35(36)37)42-33-17-8-10-21-39-33/h12,25,27-30,32-33H,4-11,13-23H2,1-3H3,(H,36,37)/t25?,27-,28-,29+,30?,32?,33?/m0/s1
InChIKeyQRNLJAIZUPEMML-BYYFDFMTSA-N
XLogP8.44
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid 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

4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid
CID 54531864
4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid
CID 54069843
7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 54483661
4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
CID 54130165
7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 154478842
2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid
CID 131986537
(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
CID 11622725
(3R)-3-methyl-12-(oxan-2-yloxy)dodecanal
CID 10469994
7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid
CID 57224512
2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid
CID 57111142
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate
CID 11977271

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid?
The IUPAC name of 4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid (CID 54243335) is 4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid.
What is the SMILES notation for 4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid?
The canonical SMILES for 4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid is C=C1CC[C@H](CCCCC(C)CCC=C(C)C)[C@H]1C[C@H]1OC1CC(OC1CCCCO1)=C(OC1CCCCO1)C(=O)O.
What is the InChIKey of 4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid?
The InChIKey is QRNLJAIZUPEMML-BYYFDFMTSA-N. The full InChI is InChI=1S/C35H56O7/c1-24(2)12-11-14-25(3)13-5-6-15-27-19-18-26(4)28(27)22-29-30(40-29)23-31(41-32-16-7-9-20-38-32)34(35(36)37)42-33-17-8-10-21-39-33/h12,25,27-30,32-33H,4-11,13-23H2,1-3H3,(H,36,37)/t25?,27-,28-,29+,30?,32?,33?/m0/s1.
What are the key properties of 4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid?
4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid has a molecular weight of 588.83 g/mol, XLogP of 8.44, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid is sourced from PubChem (CID 54243335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).