(2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal

C29H42INO4 — CID 11146391

IUPAC(2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal
SMILESC/C(=C\C[C@@H](C)/C=C(/I)CN1CCC[C@H]1[C@](C)(C=O)OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C29H42INO4/c1-21(14-15-22(2)27-23(3)34-28(4,5)35-27)17-25(30)18-31-16-10-13-26(31)29(6,20-32)33-19-24-11-8-7-9-12-24/h7-9,11-12,15,17,20-21,23,26-27H,10,13-14,16,18-19H2,1-6H3/b22-15+,25-17+/t21-,23-,26+,27-,29+/m1/s1
InChIKeyQMNCPWIZZJOKRD-GORBQLPVSA-N
MW595.56 g/mol
LogP6.46
Rot. Bonds11

About (2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal

(2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal (PubChem CID 11146391) has the molecular formula C29H42INO4 and a molecular weight of 595.56 g/mol. Its IUPAC name is (2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal.

Molecular Properties

Compound Name(2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal
PubChem CID11146391
Molecular FormulaC29H42INO4
Molecular Weight595.56 g/mol
Exact Mass595.22
IUPAC Name(2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal
SMILESC/C(=C\C[C@@H](C)/C=C(/I)CN1CCC[C@H]1[C@](C)(C=O)OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C29H42INO4/c1-21(14-15-22(2)27-23(3)34-28(4,5)35-27)17-25(30)18-31-16-10-13-26(31)29(6,20-32)33-19-24-11-8-7-9-12-24/h7-9,11-12,15,17,20-21,23,26-27H,10,13-14,16,18-19H2,1-6H3/b22-15+,25-17+/t21-,23-,26+,27-,29+/m1/s1
InChIKeyQMNCPWIZZJOKRD-GORBQLPVSA-N
XLogP6.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.56
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal?
The IUPAC name of (2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal (CID 11146391) is (2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal.
What is the SMILES notation for (2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal?
The canonical SMILES for (2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal is C/C(=C\C[C@@H](C)/C=C(/I)CN1CCC[C@H]1[C@](C)(C=O)OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of (2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal?
The InChIKey is QMNCPWIZZJOKRD-GORBQLPVSA-N. The full InChI is InChI=1S/C29H42INO4/c1-21(14-15-22(2)27-23(3)34-28(4,5)35-27)17-25(30)18-31-16-10-13-26(31)29(6,20-32)33-19-24-11-8-7-9-12-24/h7-9,11-12,15,17,20-21,23,26-27H,10,13-14,16,18-19H2,1-6H3/b22-15+,25-17+/t21-,23-,26+,27-,29+/m1/s1.
What are the key properties of (2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal?
(2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal has a molecular weight of 595.56 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-1-[(2E,4R,6E)-2-iodo-4-methyl-7-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-2,6-dienyl]pyrrolidin-2-yl]-2-phenylmethoxypropanal is sourced from PubChem (CID 11146391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).