(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol

C29H42O9Si — CID 159837773

IUPAC(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol
SMILESCOc1ccc([C@]2(OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C29H42O9Si/c1-28(2,3)39(6,7)37-17-24-25(30)26(31)27(32)29(34-5,38-24)20-9-11-21(33-4)19(16-20)14-18-8-10-22-23(15-18)36-13-12-35-22/h8-11,15-16,24-27,30-32H,12-14,17H2,1-7H3/t24-,25-,26+,27-,29+/m1/s1
InChIKeyNOHLDONITGEJLH-QLZLUGFASA-N
MW562.73 g/mol
LogP3.36
Rot. Bonds8

About (2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol

(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol (PubChem CID 159837773) has the molecular formula C29H42O9Si and a molecular weight of 562.73 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol
PubChem CID159837773
Molecular FormulaC29H42O9Si
Molecular Weight562.73 g/mol
Exact Mass562.26
IUPAC Name(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol
SMILESCOc1ccc([C@]2(OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C29H42O9Si/c1-28(2,3)39(6,7)37-17-24-25(30)26(31)27(32)29(34-5,38-24)20-9-11-21(33-4)19(16-20)14-18-8-10-22-23(15-18)36-13-12-35-22/h8-11,15-16,24-27,30-32H,12-14,17H2,1-7H3/t24-,25-,26+,27-,29+/m1/s1
InChIKeyNOHLDONITGEJLH-QLZLUGFASA-N
XLogP3.36
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.73
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol (CID 159837773) is (2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol is COc1ccc([C@]2(OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol?
The InChIKey is NOHLDONITGEJLH-QLZLUGFASA-N. The full InChI is InChI=1S/C29H42O9Si/c1-28(2,3)39(6,7)37-17-24-25(30)26(31)27(32)29(34-5,38-24)20-9-11-21(33-4)19(16-20)14-18-8-10-22-23(15-18)36-13-12-35-22/h8-11,15-16,24-27,30-32H,12-14,17H2,1-7H3/t24-,25-,26+,27-,29+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol has a molecular weight of 562.73 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 159837773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).