(3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C27H38O5SSi — CID 5479074

IUPAC(3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C27H38O5SSi/c1-7-33-25-22(28)24-23(31-27(5,6)32-24)21(30-25)18-29-34(26(2,3)4,19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-17,21-25,28H,7,18H2,1-6H3/t21-,22-,23-,24-,25+/m1/s1
InChIKeyGLIHBQYNNXKQLM-JYSSUKAJSA-N
MW502.75 g/mol
LogP3.92
Rot. Bonds7

About (3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 5479074) has the molecular formula C27H38O5SSi and a molecular weight of 502.75 g/mol. Its IUPAC name is (3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID5479074
Molecular FormulaC27H38O5SSi
Molecular Weight502.75 g/mol
Exact Mass502.22
IUPAC Name(3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C27H38O5SSi/c1-7-33-25-22(28)24-23(31-27(5,6)32-24)21(30-25)18-29-34(26(2,3)4,19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-17,21-25,28H,7,18H2,1-6H3/t21-,22-,23-,24-,25+/m1/s1
InChIKeyGLIHBQYNNXKQLM-JYSSUKAJSA-N
XLogP3.92
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.75
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Launch Full Analysis

Related Compounds

phenyl 6-O-(tert-butyldiphenylsilyl)-1-thio-beta-D-glucopyranoside
CID 14991429
(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 20739026
(2S,4S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]-1,3-dithian-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-4-triethylsilyloxyhexan-2-ol
CID 10975003
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol
CID 11071805
[(3aR,4S,6S,7S,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 11304434
[(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate
CID 42597618
tert-butyl-[(2S,4S)-5-(1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane
CID 46702202
(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dithian-2-yl]butan-2-ol
CID 134878532
(2S,3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1,3-dithian-2-yl)-2-methoxyoxolan-3-ol
CID 134937485
(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 134996996
1-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
CID 135013307
[(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 135022561

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 5479074) is (3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is GLIHBQYNNXKQLM-JYSSUKAJSA-N. The full InChI is InChI=1S/C27H38O5SSi/c1-7-33-25-22(28)24-23(31-27(5,6)32-24)21(30-25)18-29-34(26(2,3)4,19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-17,21-25,28H,7,18H2,1-6H3/t21-,22-,23-,24-,25+/m1/s1.
What are the key properties of (3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 502.75 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 5479074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).