(3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol

C25H38O5Si — CID 10503562

IUPAC(3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCO[C@@H]1C#CC1(O)OCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H38O5Si/c1-24(2,3)31(4,5)30-22-13-9-17-27-21(22)15-16-25(26)23(14-10-18-29-25)28-19-20-11-7-6-8-12-20/h6-8,11-12,21-23,26H,9-10,13-14,17-19H2,1-5H3/t21-,22+,23+,25?/m1/s1
InChIKeyWRGOBHSLAONBKN-ICIDBNQLSA-N
MW446.66 g/mol
LogP4.64
Rot. Bonds5

About (3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol

(3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol (PubChem CID 10503562) has the molecular formula C25H38O5Si and a molecular weight of 446.66 g/mol. Its IUPAC name is (3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol.

Molecular Properties

Compound Name(3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol
PubChem CID10503562
Molecular FormulaC25H38O5Si
Molecular Weight446.66 g/mol
Exact Mass446.25
IUPAC Name(3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCO[C@@H]1C#CC1(O)OCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H38O5Si/c1-24(2,3)31(4,5)30-22-13-9-17-27-21(22)15-16-25(26)23(14-10-18-29-25)28-19-20-11-7-6-8-12-20/h6-8,11-12,21-23,26H,9-10,13-14,17-19H2,1-5H3/t21-,22+,23+,25?/m1/s1
InChIKeyWRGOBHSLAONBKN-ICIDBNQLSA-N
XLogP4.64
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol
CID 10945177
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl (1Z)-N-phenylmethoxycarbonylethanimidate
CID 146164142
(3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one
CID 100947243
tert-butyl-[[(8R,9S,10S,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-yl]oxy]-dimethylsilane
CID 11319886
[(8R,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
CID 100948352
(3S)-3-phenylmethoxyoxan-2-ol
CID 10608436
(2S,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-phenylmethoxyoxan-3-ol
CID 14160927
trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol
CID 10785793
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-phenylmethoxycyclohexyl]oxy-dimethylsilane
CID 67591786
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol?
The IUPAC name of (3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol (CID 10503562) is (3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol.
What is the SMILES notation for (3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol?
The canonical SMILES for (3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol is CC(C)(C)[Si](C)(C)O[C@H]1CCCO[C@@H]1C#CC1(O)OCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol?
The InChIKey is WRGOBHSLAONBKN-ICIDBNQLSA-N. The full InChI is InChI=1S/C25H38O5Si/c1-24(2,3)31(4,5)30-22-13-9-17-27-21(22)15-16-25(26)23(14-10-18-29-25)28-19-20-11-7-6-8-12-20/h6-8,11-12,21-23,26H,9-10,13-14,17-19H2,1-5H3/t21-,22+,23+,25?/m1/s1.
What are the key properties of (3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol?
(3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol has a molecular weight of 446.66 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol is sourced from PubChem (CID 10503562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).