methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

C23H38O5 — CID 67313123

IUPACmethyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)C(=O)C(C)(C)[C@H]1O
InChIInChI=1S/C23H38O5/c1-5-6-9-12-17(24)15-16-19-18(21(26)23(2,3)22(19)27)13-10-7-8-11-14-20(25)28-4/h7,10,15-19,22,24,27H,5-6,8-9,11-14H2,1-4H3/t17-,18+,19+,22-/m0/s1
InChIKeyAYFHKKPBGCBSNV-JYLXEMOASA-N
MW394.55 g/mol
LogP3.98
Rot. Bonds12

About methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (PubChem CID 67313123) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
PubChem CID67313123
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Namemethyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)C(=O)C(C)(C)[C@H]1O
InChIInChI=1S/C23H38O5/c1-5-6-9-12-17(24)15-16-19-18(21(26)23(2,3)22(19)27)13-10-7-8-11-14-20(25)28-4/h7,10,15-19,22,24,27H,5-6,8-9,11-14H2,1-4H3/t17-,18+,19+,22-/m0/s1
InChIKeyAYFHKKPBGCBSNV-JYLXEMOASA-N
XLogP3.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 123795448
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 58351123
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 20771051
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-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 14214746
[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate
CID 157003556
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (CID 67313123) is methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is CCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)C(=O)C(C)(C)[C@H]1O.
What is the InChIKey of methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The InChIKey is AYFHKKPBGCBSNV-JYLXEMOASA-N. The full InChI is InChI=1S/C23H38O5/c1-5-6-9-12-17(24)15-16-19-18(21(26)23(2,3)22(19)27)13-10-7-8-11-14-20(25)28-4/h7,10,15-19,22,24,27H,5-6,8-9,11-14H2,1-4H3/t17-,18+,19+,22-/m0/s1.
What are the key properties of methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate has a molecular weight of 394.55 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 67313123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).