[(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol

C33H52O8Si2 — CID 11365662

IUPAC[(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)[C@H]2CO)OCO4)cc(OC)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H52O8Si2/c1-32(2,3)42(9,10)40-30-22-16-26-25(38-19-39-26)15-21(22)29(23(17-34)24(30)18-35)20-13-27(36-7)31(28(14-20)37-8)41-43(11,12)33(4,5)6/h13-16,23-24,29-30,34-35H,17-19H2,1-12H3/t23-,24-,29-,30+/m1/s1
InChIKeyCNZHBSZUIFCSDO-IPMXHECSSA-N
MW632.94 g/mol
LogP7.24
Rot. Bonds9

About [(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol

[(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol (PubChem CID 11365662) has the molecular formula C33H52O8Si2 and a molecular weight of 632.94 g/mol. Its IUPAC name is [(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol.

Molecular Properties

Compound Name[(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol
PubChem CID11365662
Molecular FormulaC33H52O8Si2
Molecular Weight632.94 g/mol
Exact Mass632.32
IUPAC Name[(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)[C@H]2CO)OCO4)cc(OC)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H52O8Si2/c1-32(2,3)42(9,10)40-30-22-16-26-25(38-19-39-26)15-21(22)29(23(17-34)24(30)18-35)20-13-27(36-7)31(28(14-20)37-8)41-43(11,12)33(4,5)6/h13-16,23-24,29-30,34-35H,17-19H2,1-12H3/t23-,24-,29-,30+/m1/s1
InChIKeyCNZHBSZUIFCSDO-IPMXHECSSA-N
XLogP7.24
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.94
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol with MolForge

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Related Compounds

[(5R,6R,7S,8R)-6-(hydroxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol
CID 15819303
(5R,6S,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 10549937
[(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 10369284
tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 71658829
tert-butyl (5R,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 102275318
[(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 53474899
(5R,6S,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 25022072
2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate
CID 11204320
3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione
CID 91368632
(5aR,8aR,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 11764584
(5R,6S,7R,8R)-N-ethyl-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxamide
CID 45484287
prop-2-enyl (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 45484277

Frequently Asked Questions

What is the IUPAC name of [(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol?
The IUPAC name of [(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol (CID 11365662) is [(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol.
What is the SMILES notation for [(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol?
The canonical SMILES for [(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol is COc1cc([C@@H]2c3cc4c(cc3[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)[C@H]2CO)OCO4)cc(OC)c1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol?
The InChIKey is CNZHBSZUIFCSDO-IPMXHECSSA-N. The full InChI is InChI=1S/C33H52O8Si2/c1-32(2,3)42(9,10)40-30-22-16-26-25(38-19-39-26)15-21(22)29(23(17-34)24(30)18-35)20-13-27(36-7)31(28(14-20)37-8)41-43(11,12)33(4,5)6/h13-16,23-24,29-30,34-35H,17-19H2,1-12H3/t23-,24-,29-,30+/m1/s1.
What are the key properties of [(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol?
[(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol has a molecular weight of 632.94 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol is sourced from PubChem (CID 11365662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).