(4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one

C39H60O7S2Si — CID 54768618

IUPAC(4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one
SMILESCC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC2(C[C@@H](O)[C@@H](OCc3ccccc3)C(=O)C(C)(C)COCc3ccccc3)SCCCS2)O1
InChIInChI=1S/C39H60O7S2Si/c1-36(2,3)49(8,9)44-27-33-32(45-38(6,7)46-33)24-39(47-21-16-22-48-39)23-31(40)34(43-26-30-19-14-11-15-20-30)35(41)37(4,5)28-42-25-29-17-12-10-13-18-29/h10-15,17-20,31-34,40H,16,21-28H2,1-9H3/t31-,32-,33-,34-/m1/s1
InChIKeySLOIQXRASNSSIZ-YFRBGRBWSA-N
MW733.12 g/mol
LogP8.63
Rot. Bonds17

About (4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one

(4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one (PubChem CID 54768618) has the molecular formula C39H60O7S2Si and a molecular weight of 733.12 g/mol. Its IUPAC name is (4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one.

Molecular Properties

Compound Name(4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one
PubChem CID54768618
Molecular FormulaC39H60O7S2Si
Molecular Weight733.12 g/mol
Exact Mass732.35
IUPAC Name(4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one
SMILESCC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC2(C[C@@H](O)[C@@H](OCc3ccccc3)C(=O)C(C)(C)COCc3ccccc3)SCCCS2)O1
InChIInChI=1S/C39H60O7S2Si/c1-36(2,3)49(8,9)44-27-33-32(45-38(6,7)46-33)24-39(47-21-16-22-48-39)23-31(40)34(43-26-30-19-14-11-15-20-30)35(41)37(4,5)28-42-25-29-17-12-10-13-18-29/h10-15,17-20,31-34,40H,16,21-28H2,1-9H3/t31-,32-,33-,34-/m1/s1
InChIKeySLOIQXRASNSSIZ-YFRBGRBWSA-N
XLogP8.63
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.12
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one with MolForge

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Related Compounds

(E)-S-ethyl 4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enethioate
CID 131733236
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal
CID 10952295
2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate
CID 11445814
(4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 135021357
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentan-1-ol
CID 139057663
(2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one
CID 10930488
[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate
CID 11061864
ethyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-8-methyl-3-oxononanoate
CID 11083215
ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 11093889
dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate
CID 11115763
(2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol
CID 11146902
(2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol
CID 11239770

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one?
The IUPAC name of (4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one (CID 54768618) is (4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one.
What is the SMILES notation for (4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one?
The canonical SMILES for (4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one is CC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC2(C[C@@H](O)[C@@H](OCc3ccccc3)C(=O)C(C)(C)COCc3ccccc3)SCCCS2)O1.
What is the InChIKey of (4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one?
The InChIKey is SLOIQXRASNSSIZ-YFRBGRBWSA-N. The full InChI is InChI=1S/C39H60O7S2Si/c1-36(2,3)49(8,9)44-27-33-32(45-38(6,7)46-33)24-39(47-21-16-22-48-39)23-31(40)34(43-26-30-19-14-11-15-20-30)35(41)37(4,5)28-42-25-29-17-12-10-13-18-29/h10-15,17-20,31-34,40H,16,21-28H2,1-9H3/t31-,32-,33-,34-/m1/s1.
What are the key properties of (4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one?
(4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one has a molecular weight of 733.12 g/mol, XLogP of 8.63, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one is sourced from PubChem (CID 54768618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).