(2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol

C59H98O9S5Si — CID 11967643

IUPAC(2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol
SMILESCOc1ccc(CO[C@H](C(C)C)[C@@H](OC)[C@@H](CC2([C@@H](C)[C@@H](O)CC([C@@H](C)[C@@H]3O[C@]4(CC[C@@H](C)[C@H](CC[C@H](C)C5(C)SCCCS5)O4)CC[C@@H]3C)S(=O)(=O)c3ccccc3)SCCCS2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C59H98O9S5Si/c1-40(2)53(65-39-46-24-26-47(63-12)27-25-46)55(64-13)51(68-74(14,15)56(8,9)10)38-59(71-35-20-36-72-59)45(7)49(60)37-52(73(61,62)48-21-17-16-18-22-48)44(6)54-42(4)30-32-58(67-54)31-29-41(3)50(66-58)28-23-43(5)57(11)69-33-19-34-70-57/h16-18,21-22,24-27,40-45,49-55,60H,19-20,23,28-39H2,1-15H3/t41-,42+,43+,44-,45+,49+,50+,51-,52?,53-,54-,55+,58-/m1/s1
InChIKeyTTXWXLLQXQMKCC-FHLLJIOMSA-N
MW1139.84 g/mol
LogP14.79
Rot. Bonds24

About (2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol

(2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol (PubChem CID 11967643) has the molecular formula C59H98O9S5Si and a molecular weight of 1139.84 g/mol. Its IUPAC name is (2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol.

Molecular Properties

Compound Name(2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol
PubChem CID11967643
Molecular FormulaC59H98O9S5Si
Molecular Weight1139.84 g/mol
Exact Mass1138.56
IUPAC Name(2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol
SMILESCOc1ccc(CO[C@H](C(C)C)[C@@H](OC)[C@@H](CC2([C@@H](C)[C@@H](O)CC([C@@H](C)[C@@H]3O[C@]4(CC[C@@H](C)[C@H](CC[C@H](C)C5(C)SCCCS5)O4)CC[C@@H]3C)S(=O)(=O)c3ccccc3)SCCCS2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C59H98O9S5Si/c1-40(2)53(65-39-46-24-26-47(63-12)27-25-46)55(64-13)51(68-74(14,15)56(8,9)10)38-59(71-35-20-36-72-59)45(7)49(60)37-52(73(61,62)48-21-17-16-18-22-48)44(6)54-42(4)30-32-58(67-54)31-29-41(3)50(66-58)28-23-43(5)57(11)69-33-19-34-70-57/h16-18,21-22,24-27,40-45,49-55,60H,19-20,23,28-39H2,1-15H3/t41-,42+,43+,44-,45+,49+,50+,51-,52?,53-,54-,55+,58-/m1/s1
InChIKeyTTXWXLLQXQMKCC-FHLLJIOMSA-N
XLogP14.79
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.84
LogP ≤ 514.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol?
The IUPAC name of (2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol (CID 11967643) is (2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol.
What is the SMILES notation for (2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol?
The canonical SMILES for (2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol is COc1ccc(CO[C@H](C(C)C)[C@@H](OC)[C@@H](CC2([C@@H](C)[C@@H](O)CC([C@@H](C)[C@@H]3O[C@]4(CC[C@@H](C)[C@H](CC[C@H](C)C5(C)SCCCS5)O4)CC[C@@H]3C)S(=O)(=O)c3ccccc3)SCCCS2)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol?
The InChIKey is TTXWXLLQXQMKCC-FHLLJIOMSA-N. The full InChI is InChI=1S/C59H98O9S5Si/c1-40(2)53(65-39-46-24-26-47(63-12)27-25-46)55(64-13)51(68-74(14,15)56(8,9)10)38-59(71-35-20-36-72-59)45(7)49(60)37-52(73(61,62)48-21-17-16-18-22-48)44(6)54-42(4)30-32-58(67-54)31-29-41(3)50(66-58)28-23-43(5)57(11)69-33-19-34-70-57/h16-18,21-22,24-27,40-45,49-55,60H,19-20,23,28-39H2,1-15H3/t41-,42+,43+,44-,45+,49+,50+,51-,52?,53-,54-,55+,58-/m1/s1.
What are the key properties of (2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol?
(2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol has a molecular weight of 1139.84 g/mol, XLogP of 14.79, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol is sourced from PubChem (CID 11967643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).