methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate

C21H36O4S — CID 90794857

IUPACmethyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)CC[C@@H]1C(CC=CCCCC(=O)OC)[C@@H](O)C[C@H]1S
InChIInChI=1S/C21H36O4S/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)26)11-8-5-6-9-12-21(24)25-2/h5,8,17-20,23,26H,3-4,6-7,9-15H2,1-2H3/t17?,18-,19+,20-/m1/s1
InChIKeyHRYIGPMAPMGPCX-RAFMOHDBSA-N
MW384.58 g/mol
LogP4.50
Rot. Bonds13

About methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate

methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate (PubChem CID 90794857) has the molecular formula C21H36O4S and a molecular weight of 384.58 g/mol. Its IUPAC name is methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
PubChem CID90794857
Molecular FormulaC21H36O4S
Molecular Weight384.58 g/mol
Exact Mass384.23
IUPAC Namemethyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)CC[C@@H]1C(CC=CCCCC(=O)OC)[C@@H](O)C[C@H]1S
InChIInChI=1S/C21H36O4S/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)26)11-8-5-6-9-12-21(24)25-2/h5,8,17-20,23,26H,3-4,6-7,9-15H2,1-2H3/t17?,18-,19+,20-/m1/s1
InChIKeyHRYIGPMAPMGPCX-RAFMOHDBSA-N
XLogP4.50
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.58
LogP ≤ 54.50
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-7-[(2R,3R)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 87430254
methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 123232448
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
CID 5354032
propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123746216
propan-2-yl (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
CID 91303406
(Z)-9-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoic acid
CID 70148677
[4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 70669084
2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 11318276
[2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 90913198
(Z)-N-[1-(dihydroxyamino)oxypropan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide
CID 89069038

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate (CID 90794857) is methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate is CCCCCC(=O)CC[C@@H]1C(CC=CCCCC(=O)OC)[C@@H](O)C[C@H]1S.
What is the InChIKey of methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate?
The InChIKey is HRYIGPMAPMGPCX-RAFMOHDBSA-N. The full InChI is InChI=1S/C21H36O4S/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)26)11-8-5-6-9-12-21(24)25-2/h5,8,17-20,23,26H,3-4,6-7,9-15H2,1-2H3/t17?,18-,19+,20-/m1/s1.
What are the key properties of methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate?
methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate has a molecular weight of 384.58 g/mol, XLogP of 4.50, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 90794857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).