(8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one

C25H40O4S2Si — CID 53381186

IUPAC(8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one
SMILESC[C@@H](OCc1ccccc1)[C@@H](C[C@@H]1CC2(CC(=O)O1)SCCCS2)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O4S2Si/c1-19(27-18-20-11-8-7-9-12-20)22(29-32(5,6)24(2,3)4)15-21-16-25(17-23(26)28-21)30-13-10-14-31-25/h7-9,11-12,19,21-22H,10,13-18H2,1-6H3/t19-,21-,22-/m1/s1
InChIKeyFKXOYLVCBSNAAW-CEMLEFRQSA-N
MW496.81 g/mol
LogP6.64
Rot. Bonds8

About (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one

(8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one (PubChem CID 53381186) has the molecular formula C25H40O4S2Si and a molecular weight of 496.81 g/mol. Its IUPAC name is (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one.

Molecular Properties

Compound Name(8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one
PubChem CID53381186
Molecular FormulaC25H40O4S2Si
Molecular Weight496.81 g/mol
Exact Mass496.21
IUPAC Name(8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one
SMILESC[C@@H](OCc1ccccc1)[C@@H](C[C@@H]1CC2(CC(=O)O1)SCCCS2)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O4S2Si/c1-19(27-18-20-11-8-7-9-12-20)22(29-32(5,6)24(2,3)4)15-21-16-25(17-23(26)28-21)30-13-10-14-31-25/h7-9,11-12,19,21-22H,10,13-18H2,1-6H3/t19-,21-,22-/m1/s1
InChIKeyFKXOYLVCBSNAAW-CEMLEFRQSA-N
XLogP6.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.81
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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
[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
CID 11204201
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
ethyl (2S,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate
CID 12186078
[3-Acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
CID 72749522
ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate
CID 101158409
(3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one
CID 134875332
[(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
CID 135032364
[(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
CID 135032365
(9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
CID 135060137
[(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
CID 122210675
Acetic acid, 5-acetoxy-3-benzyloxy-2-[bis(ethylthio)methyl]tetrahydropyran-4-yl ester
CID 562647

Frequently Asked Questions

What is the IUPAC name of (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one?
The IUPAC name of (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one (CID 53381186) is (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one.
What is the SMILES notation for (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one?
The canonical SMILES for (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one is C[C@@H](OCc1ccccc1)[C@@H](C[C@@H]1CC2(CC(=O)O1)SCCCS2)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one?
The InChIKey is FKXOYLVCBSNAAW-CEMLEFRQSA-N. The full InChI is InChI=1S/C25H40O4S2Si/c1-19(27-18-20-11-8-7-9-12-20)22(29-32(5,6)24(2,3)4)15-21-16-25(17-23(26)28-21)30-13-10-14-31-25/h7-9,11-12,19,21-22H,10,13-18H2,1-6H3/t19-,21-,22-/m1/s1.
What are the key properties of (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one?
(8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one has a molecular weight of 496.81 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one is sourced from PubChem (CID 53381186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).