(1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol

C36H70O5S2Si2 — CID 134931667

IUPAC(1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol
SMILESC#C[C@H](O)[C@H]1OC(C)(C)O[C@H]([C@H](C)C2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)SCCCS2)[C@@H]1C
InChIInChI=1S/C36H70O5S2Si2/c1-19-28(37)32-26(5)31(38-35(13,14)39-32)27(6)36(42-21-20-22-43-36)23-29(40-44(15,16)33(7,8)9)25(4)30(24(2)3)41-45(17,18)34(10,11)12/h1,24-32,37H,20-23H2,2-18H3/t25-,26-,27-,28-,29+,30+,31-,32-/m0/s1
InChIKeyATVKSTVPFMUPIA-MOIRCKFVSA-N
MW703.26 g/mol
LogP9.80
Rot. Bonds12

About (1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol

(1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol (PubChem CID 134931667) has the molecular formula C36H70O5S2Si2 and a molecular weight of 703.26 g/mol. Its IUPAC name is (1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol
PubChem CID134931667
Molecular FormulaC36H70O5S2Si2
Molecular Weight703.26 g/mol
Exact Mass702.42
IUPAC Name(1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol
SMILESC#C[C@H](O)[C@H]1OC(C)(C)O[C@H]([C@H](C)C2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)SCCCS2)[C@@H]1C
InChIInChI=1S/C36H70O5S2Si2/c1-19-28(37)32-26(5)31(38-35(13,14)39-32)27(6)36(42-21-20-22-43-36)23-29(40-44(15,16)33(7,8)9)25(4)30(24(2)3)41-45(17,18)34(10,11)12/h1,24-32,37H,20-23H2,2-18H3/t25-,26-,27-,28-,29+,30+,31-,32-/m0/s1
InChIKeyATVKSTVPFMUPIA-MOIRCKFVSA-N
XLogP9.80
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.26
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol?
The IUPAC name of (1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol (CID 134931667) is (1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol.
What is the SMILES notation for (1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol?
The canonical SMILES for (1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol is C#C[C@H](O)[C@H]1OC(C)(C)O[C@H]([C@H](C)C2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)SCCCS2)[C@@H]1C.
What is the InChIKey of (1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol?
The InChIKey is ATVKSTVPFMUPIA-MOIRCKFVSA-N. The full InChI is InChI=1S/C36H70O5S2Si2/c1-19-28(37)32-26(5)31(38-35(13,14)39-32)27(6)36(42-21-20-22-43-36)23-29(40-44(15,16)33(7,8)9)25(4)30(24(2)3)41-45(17,18)34(10,11)12/h1,24-32,37H,20-23H2,2-18H3/t25-,26-,27-,28-,29+,30+,31-,32-/m0/s1.
What are the key properties of (1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol?
(1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol has a molecular weight of 703.26 g/mol, XLogP of 9.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5S,6S)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-yn-1-ol is sourced from PubChem (CID 134931667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).