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

C55H94I2O10 — CID 158723090

IUPACmethanol;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
SMILESCCCCCCCC(=O)CC[C@H]1[C@H](CI)CC(=O)[C@@H]1CC=CCCCC(=O)OC(C)C.CCCCCCCC1(CC[C@H]2[C@H](CI)CC(=O)[C@@H]2CC=CCCCC(=O)OC(C)C)OCCO1.CO
InChIInChI=1S/C28H47IO5.C26H43IO4.CH4O/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(31)34-22(2)3;1-4-5-6-7-10-13-22(28)16-17-23-21(19-27)18-25(29)24(23)14-11-8-9-12-15-26(30)31-20(2)3;1-2/h7,10,22-25H,4-6,8-9,11-21H2,1-3H3;8,11,20-21,23-24H,4-7,9-10,12-19H2,1-3H3;2H,1H3/t23-,24-,25+;21-,23-,24+;/m00./s1
InChIKeyIKDWLYLDVKUCRM-NMCUBJDKSA-N
MW1169.15 g/mol
LogP13.82
Rot. Bonds34

About 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

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 (PubChem CID 158723090) has the molecular formula C55H94I2O10 and a molecular weight of 1169.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethanol;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
PubChem CID158723090
Molecular FormulaC55H94I2O10
Molecular Weight1169.15 g/mol
Exact Mass1168.49
IUPAC Namemethanol;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
SMILESCCCCCCCC(=O)CC[C@H]1[C@H](CI)CC(=O)[C@@H]1CC=CCCCC(=O)OC(C)C.CCCCCCCC1(CC[C@H]2[C@H](CI)CC(=O)[C@@H]2CC=CCCCC(=O)OC(C)C)OCCO1.CO
InChIInChI=1S/C28H47IO5.C26H43IO4.CH4O/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(31)34-22(2)3;1-4-5-6-7-10-13-22(28)16-17-23-21(19-27)18-25(29)24(23)14-11-8-9-12-15-26(30)31-20(2)3;1-2/h7,10,22-25H,4-6,8-9,11-21H2,1-3H3;8,11,20-21,23-24H,4-7,9-10,12-19H2,1-3H3;2H,1H3/t23-,24-,25+;21-,23-,24+;/m00./s1
InChIKeyIKDWLYLDVKUCRM-NMCUBJDKSA-N
XLogP13.82
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.15
LogP ≤ 513.82
H-Bond Donors ≤ 51
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
(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)-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
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
propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123424292
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
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
methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 123232448
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 (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
CID 21031321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC(=O)CC[C@H]1[C@H](CI)CC(=O)[C@@H]1CC=CCCCC(=O)OC(C)C.CCCCCCCC1(CC[C@H]2[C@H](CI)CC(=O)[C@@H]2CC=CCCCC(=O)OC(C)C)OCCO1.CO.
What is the InChIKey of 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?
The InChIKey is IKDWLYLDVKUCRM-NMCUBJDKSA-N. The full InChI is InChI=1S/C28H47IO5.C26H43IO4.CH4O/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(31)34-22(2)3;1-4-5-6-7-10-13-22(28)16-17-23-21(19-27)18-25(29)24(23)14-11-8-9-12-15-26(30)31-20(2)3;1-2/h7,10,22-25H,4-6,8-9,11-21H2,1-3H3;8,11,20-21,23-24H,4-7,9-10,12-19H2,1-3H3;2H,1H3/t23-,24-,25+;21-,23-,24+;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 1169.15 g/mol, XLogP of 13.82, 34 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158723090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).