propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate

C35H54O8S — CID 59115983

IUPACpropan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)CC(=O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)OCCO1
InChIInChI=1S/C35H54O8S/c1-5-6-7-10-13-21-35(40-23-24-41-35)22-20-31-29(26-42-44(38,39)30-18-16-28(4)17-19-30)25-33(36)32(31)14-11-8-9-12-15-34(37)43-27(2)3/h8,11,16-19,27,29,31-32H,5-7,9-10,12-15,20-26H2,1-4H3/b11-8-/t29-,31-,32+/m0/s1
InChIKeyAGRCCXIMXXIDNO-RABIAPHPSA-N
MW634.88 g/mol
LogP7.47
Rot. Bonds20

About propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 59115983) has the molecular formula C35H54O8S and a molecular weight of 634.88 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate
PubChem CID59115983
Molecular FormulaC35H54O8S
Molecular Weight634.88 g/mol
Exact Mass634.35
IUPAC Namepropan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)CC(=O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)OCCO1
InChIInChI=1S/C35H54O8S/c1-5-6-7-10-13-21-35(40-23-24-41-35)22-20-31-29(26-42-44(38,39)30-18-16-28(4)17-19-30)25-33(36)32(31)14-11-8-9-12-15-34(37)43-27(2)3/h8,11,16-19,27,29,31-32H,5-7,9-10,12-15,20-26H2,1-4H3/b11-8-/t29-,31-,32+/m0/s1
InChIKeyAGRCCXIMXXIDNO-RABIAPHPSA-N
XLogP7.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.88
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate
CID 66624070
propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 59773076
methanol;propan-2-yl 7-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(iodomethyl)-5-oxocyclopentyl]hept-5-enoate;propan-2-yl 7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 158723090
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate
CID 142660712
propan-2-yl (Z)-9-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
CID 131722601
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 91231233
propan-2-yl (Z)-11-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]undec-9-enoate
CID 70148468
(2R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)-4-(iodomethyl)cyclopentan-1-one
CID 123448235
sodium;(2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one;(2R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)-4-(iodomethyl)cyclopentan-1-one;iodide
CID 158516622
methyl 7-[(2R)-2-[2-[2-(5-methoxypentyl)-1,3-dioxolan-2-yl]ethyl]-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoate
CID 91073148
propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123424292
(Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid
CID 88704163

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate (CID 59115983) is propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate is CCCCCCCC1(CC[C@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)CC(=O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)OCCO1.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is AGRCCXIMXXIDNO-RABIAPHPSA-N. The full InChI is InChI=1S/C35H54O8S/c1-5-6-7-10-13-21-35(40-23-24-41-35)22-20-31-29(26-42-44(38,39)30-18-16-28(4)17-19-30)25-33(36)32(31)14-11-8-9-12-15-34(37)43-27(2)3/h8,11,16-19,27,29,31-32H,5-7,9-10,12-15,20-26H2,1-4H3/b11-8-/t29-,31-,32+/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 634.88 g/mol, XLogP of 7.47, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 59115983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).