(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

C28H49IO5 — CID 123448235

IUPAC(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
SMILESCCCCCCCC1(CC[C@H]2[C@H](CI)CC(=O)[C@@H]2CC=CCCCC(OO)C(C)C)OCCO1
InChIInChI=1S/C28H49IO5/c1-4-5-6-9-12-16-28(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/h7,10,22-25,27,31H,4-6,8-9,11-21H2,1-3H3/t23-,24-,25+,27?/m0/s1
InChIKeyULKTUHCONVZHOF-BJYSZKJRSA-N
MW592.60 g/mol
LogP7.76
Rot. Bonds18

About (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

(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 (PubChem CID 123448235) has the molecular formula C28H49IO5 and a molecular weight of 592.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123448235
Molecular FormulaC28H49IO5
Molecular Weight592.60 g/mol
Exact Mass592.26
IUPAC Name(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
SMILESCCCCCCCC1(CC[C@H]2[C@H](CI)CC(=O)[C@@H]2CC=CCCCC(OO)C(C)C)OCCO1
InChIInChI=1S/C28H49IO5/c1-4-5-6-9-12-16-28(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/h7,10,22-25,27,31H,4-6,8-9,11-21H2,1-3H3/t23-,24-,25+,27?/m0/s1
InChIKeyULKTUHCONVZHOF-BJYSZKJRSA-N
XLogP7.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCC1(CC[C@H]2[C@H](CI)CC(=O)[C@@H]2CC=CCCCC(OO)C(C)C)OCCO1.
What is the InChIKey of (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?
The InChIKey is ULKTUHCONVZHOF-BJYSZKJRSA-N. The full InChI is InChI=1S/C28H49IO5/c1-4-5-6-9-12-16-28(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/h7,10,22-25,27,31H,4-6,8-9,11-21H2,1-3H3/t23-,24-,25+,27?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 592.60 g/mol, XLogP of 7.76, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123448235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).