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

C57H101I2NaO10 — CID 158516622

IUPACsodium;(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
SMILESCCCCCCCC1(CC[C@H]2[C@H](CC)CC(=O)[C@@H]2CC=CCCCC(OO)C(C)C)OCCO1.CCCCCCCC1(CC[C@H]2[C@H](CI)CC(=O)[C@@H]2CC=CCCCC(OO)C(C)C)OCCO1.[I-].[Na+]
InChIInChI=1S/C29H52O5.C28H49IO5.HI.Na/c1-5-7-8-11-14-18-29(32-20-21-33-29)19-17-25-24(6-2)22-27(30)26(25)15-12-9-10-13-16-28(34-31)23(3)4;1-4-5-6-9-12-16-28(32-18-19-33-28)17-15-24-23(21-29)20-26(30)25(24)13-10-7-8-11-14-27(34-31)22(2)3;;/h9,12,23-26,28,31H,5-8,10-11,13-22H2,1-4H3;7,10,22-25,27,31H,4-6,8-9,11-21H2,1-3H3;1H;/q;;;+1/p-1/t24-,25+,26-,28?;23-,24-,25+,27?;;/m10../s1
InChIKeyHLRZOOINENRCIB-ZEQLZIGJSA-M
MW1223.22 g/mol
LogP9.50
Rot. Bonds36

About 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

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 (PubChem CID 158516622) has the molecular formula C57H101I2NaO10 and a molecular weight of 1223.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;(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
PubChem CID158516622
Molecular FormulaC57H101I2NaO10
Molecular Weight1223.22 g/mol
Exact Mass1222.54
IUPAC Namesodium;(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
SMILESCCCCCCCC1(CC[C@H]2[C@H](CC)CC(=O)[C@@H]2CC=CCCCC(OO)C(C)C)OCCO1.CCCCCCCC1(CC[C@H]2[C@H](CI)CC(=O)[C@@H]2CC=CCCCC(OO)C(C)C)OCCO1.[I-].[Na+]
InChIInChI=1S/C29H52O5.C28H49IO5.HI.Na/c1-5-7-8-11-14-18-29(32-20-21-33-29)19-17-25-24(6-2)22-27(30)26(25)15-12-9-10-13-16-28(34-31)23(3)4;1-4-5-6-9-12-16-28(32-18-19-33-28)17-15-24-23(21-29)20-26(30)25(24)13-10-7-8-11-14-27(34-31)22(2)3;;/h9,12,23-26,28,31H,5-8,10-11,13-22H2,1-4H3;7,10,22-25,27,31H,4-6,8-9,11-21H2,1-3H3;1H;/q;;;+1/p-1/t24-,25+,26-,28?;23-,24-,25+,27?;;/m10../s1
InChIKeyHLRZOOINENRCIB-ZEQLZIGJSA-M
XLogP9.50
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.22
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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 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,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate
CID 59115983
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
methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate
CID 90826979
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
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-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 91231233
actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 59071386
methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate
CID 59963395

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC1(CC[C@H]2[C@H](CC)CC(=O)[C@@H]2CC=CCCCC(OO)C(C)C)OCCO1.CCCCCCCC1(CC[C@H]2[C@H](CI)CC(=O)[C@@H]2CC=CCCCC(OO)C(C)C)OCCO1.[I-].[Na+].
What is the InChIKey of 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?
The InChIKey is HLRZOOINENRCIB-ZEQLZIGJSA-M. The full InChI is InChI=1S/C29H52O5.C28H49IO5.HI.Na/c1-5-7-8-11-14-18-29(32-20-21-33-29)19-17-25-24(6-2)22-27(30)26(25)15-12-9-10-13-16-28(34-31)23(3)4;1-4-5-6-9-12-16-28(32-18-19-33-28)17-15-24-23(21-29)20-26(30)25(24)13-10-7-8-11-14-27(34-31)22(2)3;;/h9,12,23-26,28,31H,5-8,10-11,13-22H2,1-4H3;7,10,22-25,27,31H,4-6,8-9,11-21H2,1-3H3;1H;/q;;;+1/p-1/t24-,25+,26-,28?;23-,24-,25+,27?;;/m10../s1.
What are the key properties of 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?
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 has a molecular weight of 1223.22 g/mol, XLogP of 9.50, 36 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158516622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).