(5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione

C36H52O7S2Si — CID 102378657

IUPAC(5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione
SMILESC[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O)C(=O)CCC(=O)C1(CC[C@H](O)CO)SCCCS1
InChIInChI=1S/C36H52O7S2Si/c1-26(31(39)16-17-34(41)36(19-18-27(38)24-37)44-20-11-21-45-36)22-33-32(40)23-28(43-33)25-42-46(35(2,3)4,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-15,26-28,32-33,37-38,40H,11,16-25H2,1-4H3/t26-,27-,28+,32-,33-/m0/s1
InChIKeyKXGPGGFCLGPBLS-RNHCGKMISA-N
MW689.03 g/mol
LogP4.73
Rot. Bonds16

About (5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione

(5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione (PubChem CID 102378657) has the molecular formula C36H52O7S2Si and a molecular weight of 689.03 g/mol. Its IUPAC name is (5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione.

Molecular Properties

Compound Name(5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione
PubChem CID102378657
Molecular FormulaC36H52O7S2Si
Molecular Weight689.03 g/mol
Exact Mass688.29
IUPAC Name(5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione
SMILESC[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O)C(=O)CCC(=O)C1(CC[C@H](O)CO)SCCCS1
InChIInChI=1S/C36H52O7S2Si/c1-26(31(39)16-17-34(41)36(19-18-27(38)24-37)44-20-11-21-45-36)22-33-32(40)23-28(43-33)25-42-46(35(2,3)4,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-15,26-28,32-33,37-38,40H,11,16-25H2,1-4H3/t26-,27-,28+,32-,33-/m0/s1
InChIKeyKXGPGGFCLGPBLS-RNHCGKMISA-N
XLogP4.73
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.03
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione with MolForge

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Related Compounds

3-[2-[(2R)-1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11216757
(5S)-6-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione
CID 135073932
3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11158804
2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 11170030
(2R,6S,8S,9S,10S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-one
CID 11607658
(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
1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one
CID 12041081

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione?
The IUPAC name of (5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione (CID 102378657) is (5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione.
What is the SMILES notation for (5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione?
The canonical SMILES for (5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione is C[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O)C(=O)CCC(=O)C1(CC[C@H](O)CO)SCCCS1.
What is the InChIKey of (5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione?
The InChIKey is KXGPGGFCLGPBLS-RNHCGKMISA-N. The full InChI is InChI=1S/C36H52O7S2Si/c1-26(31(39)16-17-34(41)36(19-18-27(38)24-37)44-20-11-21-45-36)22-33-32(40)23-28(43-33)25-42-46(35(2,3)4,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-15,26-28,32-33,37-38,40H,11,16-25H2,1-4H3/t26-,27-,28+,32-,33-/m0/s1.
What are the key properties of (5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione?
(5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione has a molecular weight of 689.03 g/mol, XLogP of 4.73, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1-[2-[(3S)-3,4-dihydroxybutyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione is sourced from PubChem (CID 102378657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).