(1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol

C28H48O5Si — CID 15953632

IUPAC(1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol
SMILESC#CC[C@@H](C)[C@@H](O)[C@H](O[Si](CC)(CC)CC)[C@@H]1CC[C@H](CC/C=C/[C@H]2OC(C)(C)O[C@@H]2C=C)O1
InChIInChI=1S/C28H48O5Si/c1-9-16-21(6)26(29)27(33-34(11-3,12-4)13-5)25-20-19-22(30-25)17-14-15-18-24-23(10-2)31-28(7,8)32-24/h1,10,15,18,21-27,29H,2,11-14,16-17,19-20H2,3-8H3/b18-15+/t21-,22+,23-,24-,25+,26-,27-/m1/s1
InChIKeyYYTBIRPVVRFVFW-QNFLGBTISA-N
MW492.77 g/mol
LogP5.99
Rot. Bonds14

About (1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol

(1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol (PubChem CID 15953632) has the molecular formula C28H48O5Si and a molecular weight of 492.77 g/mol. Its IUPAC name is (1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol.

Molecular Properties

Compound Name(1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol
PubChem CID15953632
Molecular FormulaC28H48O5Si
Molecular Weight492.77 g/mol
Exact Mass492.33
IUPAC Name(1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol
SMILESC#CC[C@@H](C)[C@@H](O)[C@H](O[Si](CC)(CC)CC)[C@@H]1CC[C@H](CC/C=C/[C@H]2OC(C)(C)O[C@@H]2C=C)O1
InChIInChI=1S/C28H48O5Si/c1-9-16-21(6)26(29)27(33-34(11-3,12-4)13-5)25-20-19-22(30-25)17-14-15-18-24-23(10-2)31-28(7,8)32-24/h1,10,15,18,21-27,29H,2,11-14,16-17,19-20H2,3-8H3/b18-15+/t21-,22+,23-,24-,25+,26-,27-/m1/s1
InChIKeyYYTBIRPVVRFVFW-QNFLGBTISA-N
XLogP5.99
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.77
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate
CID 15953637
(1S,4E,6R,10R,11E,13E,15S,18R,19R,20S)-8,8,15-trimethyl-18-[(2R)-pent-4-yn-2-yl]-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
CID 15984616
(3R,4R,5S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methyl-1-trimethylsilylnon-1-yn-5-ol
CID 16220681
[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2S,3E)-2-methylhexa-3,5-dienoate
CID 102157943
(1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 138985048
[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol
CID 138985050
4-[(2R,6R)-2-[(E,2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59027058
4-[2-[(E)-10-(2,2-dimethyl-1,3-dioxolan-4-yl)-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 68713033
4-[2-[10-(2,2-dimethyl-1,3-dioxolan-4-yl)-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 68713035
4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 90904407
[(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane
CID 161250175
2-[(2R,3S,4S,6R)-6-[(4R,5S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)-3-methyloxan-2-yl]ethanol
CID 11752426

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol?
The IUPAC name of (1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol (CID 15953632) is (1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol.
What is the SMILES notation for (1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol?
The canonical SMILES for (1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol is C#CC[C@@H](C)[C@@H](O)[C@H](O[Si](CC)(CC)CC)[C@@H]1CC[C@H](CC/C=C/[C@H]2OC(C)(C)O[C@@H]2C=C)O1.
What is the InChIKey of (1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol?
The InChIKey is YYTBIRPVVRFVFW-QNFLGBTISA-N. The full InChI is InChI=1S/C28H48O5Si/c1-9-16-21(6)26(29)27(33-34(11-3,12-4)13-5)25-20-19-22(30-25)17-14-15-18-24-23(10-2)31-28(7,8)32-24/h1,10,15,18,21-27,29H,2,11-14,16-17,19-20H2,3-8H3/b18-15+/t21-,22+,23-,24-,25+,26-,27-/m1/s1.
What are the key properties of (1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol?
(1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol has a molecular weight of 492.77 g/mol, XLogP of 5.99, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol is sourced from PubChem (CID 15953632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).