trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate

C25H38O8 — CID 70603726

IUPACtrans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate
SMILESCCCCCC(O)C=C[C@@H]1C[C@H](C(=O)OC)C(=O)C1(CC=CCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C25H38O8/c1-5-6-9-12-19(26)15-14-18-17-20(23(29)32-3)22(28)25(18,24(30)33-4)16-11-8-7-10-13-21(27)31-2/h8,11,14-15,18-20,26H,5-7,9-10,12-13,16-17H2,1-4H3/t18-,19?,20+,25?/m1/s1
InChIKeyJBZSTKILVYNIJQ-WKRUFEFESA-N
MW466.57 g/mol
LogP3.31
Rot. Bonds14

About trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate

trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate (PubChem CID 70603726) has the molecular formula C25H38O8 and a molecular weight of 466.57 g/mol. Its IUPAC name is trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate
PubChem CID70603726
Molecular FormulaC25H38O8
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Nametrans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate
SMILESCCCCCC(O)C=C[C@@H]1C[C@H](C(=O)OC)C(=O)C1(CC=CCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C25H38O8/c1-5-6-9-12-19(26)15-14-18-17-20(23(29)32-3)22(28)25(18,24(30)33-4)16-11-8-7-10-13-21(27)31-2/h8,11,14-15,18-20,26H,5-7,9-10,12-13,16-17H2,1-4H3/t18-,19?,20+,25?/m1/s1
InChIKeyJBZSTKILVYNIJQ-WKRUFEFESA-N
XLogP3.31
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate 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

cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid
CID 70615466
methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67313123
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 70464286
methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 14214746
methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate
CID 91064266
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate
CID 59063224
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate?
The IUPAC name of trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate (CID 70603726) is trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate?
The canonical SMILES for trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate is CCCCCC(O)C=C[C@@H]1C[C@H](C(=O)OC)C(=O)C1(CC=CCCCC(=O)OC)C(=O)OC.
What is the InChIKey of trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate?
The InChIKey is JBZSTKILVYNIJQ-WKRUFEFESA-N. The full InChI is InChI=1S/C25H38O8/c1-5-6-9-12-19(26)15-14-18-17-20(23(29)32-3)22(28)25(18,24(30)33-4)16-11-8-7-10-13-21(27)31-2/h8,11,14-15,18-20,26H,5-7,9-10,12-13,16-17H2,1-4H3/t18-,19?,20+,25?/m1/s1.
What are the key properties of trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate?
trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate has a molecular weight of 466.57 g/mol, XLogP of 3.31, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 70603726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).