2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile

C30H42N2O4 — CID 15119743

IUPAC2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile
SMILESC/C(=C\C[C@@H](C)C#C[C@@H](O)[C@](C)(OCc1ccccc1)[C@@H]1CCCN1CC#N)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C30H42N2O4/c1-22(14-16-23(2)28-24(3)35-29(4,5)36-28)15-17-27(33)30(6,26-13-10-19-32(26)20-18-31)34-21-25-11-8-7-9-12-25/h7-9,11-12,16,22,24,26-28,33H,10,13-14,19-21H2,1-6H3/b23-16+/t22-,24-,26+,27-,28-,30-/m1/s1
InChIKeySUJNINMETWVRPX-JPPPEYJQSA-N
MW494.68 g/mol
LogP4.83
Rot. Bonds9

About 2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile

2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile (PubChem CID 15119743) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile
PubChem CID15119743
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile
SMILESC/C(=C\C[C@@H](C)C#C[C@@H](O)[C@](C)(OCc1ccccc1)[C@@H]1CCCN1CC#N)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C30H42N2O4/c1-22(14-16-23(2)28-24(3)35-29(4,5)36-28)15-17-27(33)30(6,26-13-10-19-32(26)20-18-31)34-21-25-11-8-7-9-12-25/h7-9,11-12,16,22,24,26-28,33H,10,13-14,19-21H2,1-6H3/b23-16+/t22-,24-,26+,27-,28-,30-/m1/s1
InChIKeySUJNINMETWVRPX-JPPPEYJQSA-N
XLogP4.83
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

((2S,3S,5R,7S,9S)-9-isopropyl-3,4-dimethyl-2-phenyl-1,6-dioxa-4-azaspiro[4.4]nonan-7-yl)methanol
CID 11483570
(6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
CID 11812703
(3R,4R,4aS)-4-methyl-3-[(E,3R)-3-methyl-6-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-5-en-1-ynyl]-4-phenylmethoxy-1,3,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazine
CID 15119747
(6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
CID 15286464
tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001557
2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile
CID 11109951
[2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol
CID 134314271
(2S)-1-(2-methoxyethyl)-2-(phenylmethoxymethyl)pyrrolidine;[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol
CID 160510762
benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate
CID 170008522
benzyl (3S)-3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate
CID 176350115
benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate
CID 177005812
tert-butyl (2R)-2-[(S)-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate
CID 10862734

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile (CID 15119743) is 2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile is C/C(=C\C[C@@H](C)C#C[C@@H](O)[C@](C)(OCc1ccccc1)[C@@H]1CCCN1CC#N)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of 2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile?
The InChIKey is SUJNINMETWVRPX-JPPPEYJQSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-22(14-16-23(2)28-24(3)35-29(4,5)36-28)15-17-27(33)30(6,26-13-10-19-32(26)20-18-31)34-21-25-11-8-7-9-12-25/h7-9,11-12,16,22,24,26-28,33H,10,13-14,19-21H2,1-6H3/b23-16+/t22-,24-,26+,27-,28-,30-/m1/s1.
What are the key properties of 2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile?
2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile has a molecular weight of 494.68 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 15119743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).