(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol

C33H38O4SSi — CID 10460404

IUPAC(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol
SMILESCCO[C@@H]1C=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@@H](O)C#CCSc2ccccc2)O1
InChIInChI=1S/C33H38O4SSi/c1-5-35-31-24-23-30(32(36-31)29(34)22-15-25-38-26-16-9-6-10-17-26)37-39(33(2,3)4,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-14,16-21,23-24,29-32,34H,5,25H2,1-4H3/t29-,30-,31-,32+/m0/s1
InChIKeyZKTVSKCTGUJWPX-RTNMLALUSA-N
MW558.82 g/mol
LogP5.41
Rot. Bonds9

About (1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol

(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol (PubChem CID 10460404) has the molecular formula C33H38O4SSi and a molecular weight of 558.82 g/mol. Its IUPAC name is (1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol
PubChem CID10460404
Molecular FormulaC33H38O4SSi
Molecular Weight558.82 g/mol
Exact Mass558.23
IUPAC Name(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol
SMILESCCO[C@@H]1C=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@@H](O)C#CCSc2ccccc2)O1
InChIInChI=1S/C33H38O4SSi/c1-5-35-31-24-23-30(32(36-31)29(34)22-15-25-38-26-16-9-6-10-17-26)37-39(33(2,3)4,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-14,16-21,23-24,29-32,34H,5,25H2,1-4H3/t29-,30-,31-,32+/m0/s1
InChIKeyZKTVSKCTGUJWPX-RTNMLALUSA-N
XLogP5.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.82
LogP ≤ 55.41
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)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol with MolForge

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Related Compounds

(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol
CID 10030719
(1R)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol
CID 10370535
[(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate
CID 10416185
tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane
CID 10460055
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol
CID 11512146
2-[(2R,6R)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 11628320
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol
CID 11813201
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol
CID 16754873
2-[Tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol
CID 73113607
[(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate
CID 101027534
(2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
CID 101027536
(3R,6S)-2-[1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
CID 101038658

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol?
The IUPAC name of (1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol (CID 10460404) is (1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol.
What is the SMILES notation for (1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol?
The canonical SMILES for (1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol is CCO[C@@H]1C=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@@H](O)C#CCSc2ccccc2)O1.
What is the InChIKey of (1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol?
The InChIKey is ZKTVSKCTGUJWPX-RTNMLALUSA-N. The full InChI is InChI=1S/C33H38O4SSi/c1-5-35-31-24-23-30(32(36-31)29(34)22-15-25-38-26-16-9-6-10-17-26)37-39(33(2,3)4,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-14,16-21,23-24,29-32,34H,5,25H2,1-4H3/t29-,30-,31-,32+/m0/s1.
What are the key properties of (1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol?
(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol has a molecular weight of 558.82 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol is sourced from PubChem (CID 10460404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).