cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid

C28H42O9 — CID 70615466

IUPACcis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid
SMILESCCCCCC(C=C[C@H]1C[C@H](C(=O)O)C(=O)C1(CC=CCCCC(=O)OC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C28H42O9/c1-3-4-7-12-21(37-24-14-9-11-18-36-24)16-15-20-19-22(26(31)32)25(30)28(20,27(33)34)17-10-6-5-8-13-23(29)35-2/h6,10,15-16,20-22,24H,3-5,7-9,11-14,17-19H2,1-2H3,(H,31,32)(H,33,34)/t20-,21?,22-,24?,28?/m0/s1
InChIKeyQRCWAANLHQFBLS-POOHFMOFSA-N
MW522.64 g/mol
LogP4.69
Rot. Bonds16

About cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid

cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid (PubChem CID 70615466) has the molecular formula C28H42O9 and a molecular weight of 522.64 g/mol. Its IUPAC name is cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid
PubChem CID70615466
Molecular FormulaC28H42O9
Molecular Weight522.64 g/mol
Exact Mass522.28
IUPAC Namecis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid
SMILESCCCCCC(C=C[C@H]1C[C@H](C(=O)O)C(=O)C1(CC=CCCCC(=O)OC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C28H42O9/c1-3-4-7-12-21(37-24-14-9-11-18-36-24)16-15-20-19-22(26(31)32)25(30)28(20,27(33)34)17-10-6-5-8-13-23(29)35-2/h6,10,15-16,20-22,24H,3-5,7-9,11-14,17-19H2,1-2H3,(H,31,32)(H,33,34)/t20-,21?,22-,24?,28?/m0/s1
InChIKeyQRCWAANLHQFBLS-POOHFMOFSA-N
XLogP4.69
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid with MolForge

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Related Compounds

methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
CID 70623069
trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate
CID 70603726
methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70488382
methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 57303379
methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
CID 90780469
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256
(Z)-7-[(1S,5R)-5-[(E,3R)-3-(oxan-2-yloxy)oct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70458815
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
CID 86738984
methyl 5-[(3aR,5R,6S,6aS)-5-(oxan-2-yloxy)-6-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
CID 54497343
[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 70478991
methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate
CID 14582854

Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid?
The IUPAC name of 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) is cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid.
What is the SMILES notation for cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid?
The canonical SMILES for cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid is CCCCCC(C=C[C@H]1C[C@H](C(=O)O)C(=O)C1(CC=CCCCC(=O)OC)C(=O)O)OC1CCCCO1.
What is the InChIKey of cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid?
The InChIKey is QRCWAANLHQFBLS-POOHFMOFSA-N. The full InChI is InChI=1S/C28H42O9/c1-3-4-7-12-21(37-24-14-9-11-18-36-24)16-15-20-19-22(26(31)32)25(30)28(20,27(33)34)17-10-6-5-8-13-23(29)35-2/h6,10,15-16,20-22,24H,3-5,7-9,11-14,17-19H2,1-2H3,(H,31,32)(H,33,34)/t20-,21?,22-,24?,28?/m0/s1.
What are the key properties of cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid?
cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid has a molecular weight of 522.64 g/mol, XLogP of 4.69, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid is sourced from PubChem (CID 70615466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).