(3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol

C21H28O3Si — CID 56599853

IUPAC(3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol
SMILESCC[Si](C#CC#C[C@@H]1OC[C@@H](O)[C@@H]1OCc1ccccc1)(CC)CC
InChIInChI=1S/C21H28O3Si/c1-4-25(5-2,6-3)15-11-10-14-20-21(19(22)17-23-20)24-16-18-12-8-7-9-13-18/h7-9,12-13,19-22H,4-6,16-17H2,1-3H3/t19-,20+,21+/m1/s1
InChIKeyYPSFOEVOMHNPGR-HKBOAZHASA-N
MW356.54 g/mol
LogP3.39
Rot. Bonds6

About (3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol

(3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol (PubChem CID 56599853) has the molecular formula C21H28O3Si and a molecular weight of 356.54 g/mol. Its IUPAC name is (3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol
PubChem CID56599853
Molecular FormulaC21H28O3Si
Molecular Weight356.54 g/mol
Exact Mass356.18
IUPAC Name(3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol
SMILESCC[Si](C#CC#C[C@@H]1OC[C@@H](O)[C@@H]1OCc1ccccc1)(CC)CC
InChIInChI=1S/C21H28O3Si/c1-4-25(5-2,6-3)15-11-10-14-20-21(19(22)17-23-20)24-16-18-12-8-7-9-13-18/h7-9,12-13,19-22H,4-6,16-17H2,1-3H3/t19-,20+,21+/m1/s1
InChIKeyYPSFOEVOMHNPGR-HKBOAZHASA-N
XLogP3.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S)-5-[12-[(2S,3S,4R)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]dodeca-1,3,5,7,9,11-hexaynyl]-4-phenylmethoxyoxolan-3-ol
CID 56600059
(3R,4S,5S)-5-(4-bromobuta-1,3-diynyl)-4-phenylmethoxyoxolan-3-ol
CID 56599854
(3R,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 122658990
(3R,4R,5R)-5-(iodomethyl)-4-phenylmethoxyoxolan-3-ol
CID 10592798
3-phenylmethoxyoxane-2,4,5-triol
CID 19602254
methyl (2R,3R,5R)-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 163625128
(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
(1R,4R,5R,6S,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 10947855
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol
CID 101457735
(3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol
CID 58510392

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol?
The IUPAC name of (3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol (CID 56599853) is (3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol.
What is the SMILES notation for (3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol?
The canonical SMILES for (3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol is CC[Si](C#CC#C[C@@H]1OC[C@@H](O)[C@@H]1OCc1ccccc1)(CC)CC.
What is the InChIKey of (3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol?
The InChIKey is YPSFOEVOMHNPGR-HKBOAZHASA-N. The full InChI is InChI=1S/C21H28O3Si/c1-4-25(5-2,6-3)15-11-10-14-20-21(19(22)17-23-20)24-16-18-12-8-7-9-13-18/h7-9,12-13,19-22H,4-6,16-17H2,1-3H3/t19-,20+,21+/m1/s1.
What are the key properties of (3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol?
(3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol has a molecular weight of 356.54 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-phenylmethoxy-5-(4-triethylsilylbuta-1,3-diynyl)oxolan-3-ol is sourced from PubChem (CID 56599853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).