(6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one

C37H54O6S2Si — CID 11104413

IUPAC(6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@@H]1CC(O)(CC2(C(C)(C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)SCCCS2)CC(=O)O1
InChIInChI=1S/C37H54O6S2Si/c1-27-31(43-35(7,8)42-27)22-28-23-36(39,24-32(38)41-28)25-37(44-20-15-21-45-37)34(5,6)26-40-46(33(2,3)4,29-16-11-9-12-17-29)30-18-13-10-14-19-30/h9-14,16-19,27-28,31,39H,15,20-26H2,1-8H3/t27-,28-,31-,36?/m1/s1
InChIKeyLTBVAUAXOTYWPN-HPQOWFCASA-N
MW687.05 g/mol
LogP6.91
Rot. Bonds10

About (6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one

(6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one (PubChem CID 11104413) has the molecular formula C37H54O6S2Si and a molecular weight of 687.05 g/mol. Its IUPAC name is (6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one.

Molecular Properties

Compound Name(6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
PubChem CID11104413
Molecular FormulaC37H54O6S2Si
Molecular Weight687.05 g/mol
Exact Mass686.31
IUPAC Name(6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@@H]1CC(O)(CC2(C(C)(C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)SCCCS2)CC(=O)O1
InChIInChI=1S/C37H54O6S2Si/c1-27-31(43-35(7,8)42-27)22-28-23-36(39,24-32(38)41-28)25-37(44-20-15-21-45-37)34(5,6)26-40-46(33(2,3)4,29-16-11-9-12-17-29)30-18-13-10-14-19-30/h9-14,16-19,27-28,31,39H,15,20-26H2,1-8H3/t27-,28-,31-,36?/m1/s1
InChIKeyLTBVAUAXOTYWPN-HPQOWFCASA-N
XLogP6.91
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.05
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one with MolForge

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Related Compounds

[(2S,4S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-hydroxy-3,3-dimethyloxan-4-yl] acetate
CID 12003200
[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate
CID 12003201
[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 51355124
2-[(2R,3S,4R,5R)-5-(acetyloxymethyl)-5-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyldisulfanyl]ethoxy]-2,4-bis(carboxymethyl)oxan-3-yl]acetic acid
CID 173818906
tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate
CID 10918604
[(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate
CID 10963775
(2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one
CID 11585534
(4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one
CID 11966686
methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate
CID 16079533
(2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid
CID 25169620
(1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one
CID 25169621
(2S,3R,5S,8R,9S)-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-one
CID 49794920

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one?
The IUPAC name of (6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one (CID 11104413) is (6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one.
What is the SMILES notation for (6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one?
The canonical SMILES for (6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one is C[C@H]1OC(C)(C)O[C@@H]1C[C@@H]1CC(O)(CC2(C(C)(C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)SCCCS2)CC(=O)O1.
What is the InChIKey of (6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one?
The InChIKey is LTBVAUAXOTYWPN-HPQOWFCASA-N. The full InChI is InChI=1S/C37H54O6S2Si/c1-27-31(43-35(7,8)42-27)22-28-23-36(39,24-32(38)41-28)25-37(44-20-15-21-45-37)34(5,6)26-40-46(33(2,3)4,29-16-11-9-12-17-29)30-18-13-10-14-19-30/h9-14,16-19,27-28,31,39H,15,20-26H2,1-8H3/t27-,28-,31-,36?/m1/s1.
What are the key properties of (6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one?
(6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one has a molecular weight of 687.05 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one is sourced from PubChem (CID 11104413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).