(1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol

C36H48O8Si — CID 102112676

IUPAC(1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol
SMILESCOc1ccc(COC[C@H](O)[C@@H](O)[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C36H48O8Si/c1-35(2,3)45(28-13-9-7-10-14-28,29-15-11-8-12-16-29)41-23-27-21-31-33(44-36(4,5)43-31)34(42-27)32(38)30(37)24-40-22-25-17-19-26(39-6)20-18-25/h7-20,27,30-34,37-38H,21-24H2,1-6H3/t27-,30-,31-,32+,33-,34+/m0/s1
InChIKeyPGKUWEBEPSPDCN-OUGWHUOZSA-N
MW636.86 g/mol
LogP4.19
Rot. Bonds12

About (1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol

(1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol (PubChem CID 102112676) has the molecular formula C36H48O8Si and a molecular weight of 636.86 g/mol. Its IUPAC name is (1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol
PubChem CID102112676
Molecular FormulaC36H48O8Si
Molecular Weight636.86 g/mol
Exact Mass636.31
IUPAC Name(1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol
SMILESCOc1ccc(COC[C@H](O)[C@@H](O)[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C36H48O8Si/c1-35(2,3)45(28-13-9-7-10-14-28,29-15-11-8-12-16-29)41-23-27-21-31-33(44-36(4,5)43-31)34(42-27)32(38)30(37)24-40-22-25-17-19-26(39-6)20-18-25/h7-20,27,30-34,37-38H,21-24H2,1-6H3/t27-,30-,31-,32+,33-,34+/m0/s1
InChIKeyPGKUWEBEPSPDCN-OUGWHUOZSA-N
XLogP4.19
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.86
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol with MolForge

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Related Compounds

2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol
CID 11051036
CID 15981513
CID 15981513
tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212
(3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
CID 135038424
(3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 11471925
(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 16719518
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
1-[(2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 18649513
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
(2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxypentane-2,3-diol
CID 11784542
(1R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 100964347
(Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol
CID 70843714

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol?
The IUPAC name of (1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol (CID 102112676) is (1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol.
What is the SMILES notation for (1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol?
The canonical SMILES for (1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol is COc1ccc(COC[C@H](O)[C@@H](O)[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]3OC(C)(C)O[C@H]23)cc1.
What is the InChIKey of (1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol?
The InChIKey is PGKUWEBEPSPDCN-OUGWHUOZSA-N. The full InChI is InChI=1S/C36H48O8Si/c1-35(2,3)45(28-13-9-7-10-14-28,29-15-11-8-12-16-29)41-23-27-21-31-33(44-36(4,5)43-31)34(42-27)32(38)30(37)24-40-22-25-17-19-26(39-6)20-18-25/h7-20,27,30-34,37-38H,21-24H2,1-6H3/t27-,30-,31-,32+,33-,34+/m0/s1.
What are the key properties of (1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol?
(1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol has a molecular weight of 636.86 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol is sourced from PubChem (CID 102112676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).