(3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol

C30H36O7Si — CID 10918535

IUPAC(3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol
SMILESCOc1cc2c(cc1[C@H]1OC[C@@](O)(CO)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO2
InChIInChI=1S/C30H36O7Si/c1-29(2,3)38(21-11-7-5-8-12-21,22-13-9-6-10-14-22)37-17-24-28(34-19-30(24,32)18-31)23-15-26-27(36-20-35-26)16-25(23)33-4/h5-16,24,28,31-32H,17-20H2,1-4H3/t24-,28-,30+/m1/s1
InChIKeyGYEGYNRMYPJDBY-MLWJCNIFSA-N
MW536.70 g/mol
LogP3.41
Rot. Bonds8

About (3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol

(3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol (PubChem CID 10918535) has the molecular formula C30H36O7Si and a molecular weight of 536.70 g/mol. Its IUPAC name is (3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol.

Molecular Properties

Compound Name(3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol
PubChem CID10918535
Molecular FormulaC30H36O7Si
Molecular Weight536.70 g/mol
Exact Mass536.22
IUPAC Name(3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol
SMILESCOc1cc2c(cc1[C@H]1OC[C@@](O)(CO)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO2
InChIInChI=1S/C30H36O7Si/c1-29(2,3)38(21-11-7-5-8-12-21,22-13-9-6-10-14-22)37-17-24-28(34-19-30(24,32)18-31)23-15-26-27(36-20-35-26)16-25(23)33-4/h5-16,24,28,31-32H,17-20H2,1-4H3/t24-,28-,30+/m1/s1
InChIKeyGYEGYNRMYPJDBY-MLWJCNIFSA-N
XLogP3.41
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol
CID 102489458
[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol
CID 58682742
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11486184
[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methanol
CID 10981523
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
(1R,9R,11R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-8,12-dioxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-ol
CID 56945937
[(2S,3S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol
CID 91510832
2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxetan-3-yl]ethanol
CID 177119133
[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyloxolan-2-yl]methanol
CID 16736190
(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-difluorothiolan-3-ol
CID 10692836
tert-butyl-[[(2S)-2-methyloxiran-2-yl]methoxy]-diphenylsilane
CID 11290341
(1R,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 10571070

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol?
The IUPAC name of (3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol (CID 10918535) is (3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol.
What is the SMILES notation for (3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol?
The canonical SMILES for (3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol is COc1cc2c(cc1[C@H]1OC[C@@](O)(CO)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO2.
What is the InChIKey of (3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol?
The InChIKey is GYEGYNRMYPJDBY-MLWJCNIFSA-N. The full InChI is InChI=1S/C30H36O7Si/c1-29(2,3)38(21-11-7-5-8-12-21,22-13-9-6-10-14-22)37-17-24-28(34-19-30(24,32)18-31)23-15-26-27(36-20-35-26)16-25(23)33-4/h5-16,24,28,31-32H,17-20H2,1-4H3/t24-,28-,30+/m1/s1.
What are the key properties of (3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol?
(3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol has a molecular weight of 536.70 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)oxolan-3-ol is sourced from PubChem (CID 10918535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).