(2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol

C44H74O6S2Si — CID 11239770

IUPAC(2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol
SMILESCOCO[C@@H]([C@H](O)CC1([C@@H](C)C[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)SCCCS1)[C@@H](C[C@H](C)CCOCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C44H74O6S2Si/c1-33(2)53(34(3)4,35(5)6)50-29-37(8)26-38(9)44(51-24-17-25-52-44)28-41(45)43(49-32-46-10)42(48-31-40-20-15-12-16-21-40)27-36(7)22-23-47-30-39-18-13-11-14-19-39/h11-16,18-21,33-38,41-43,45H,17,22-32H2,1-10H3/t36-,37-,38+,41-,42-,43+/m1/s1
InChIKeyGGNGTNCNTNKZHR-LGDUGRFASA-N
MW791.29 g/mol
LogP11.37
Rot. Bonds26

About (2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol

(2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol (PubChem CID 11239770) has the molecular formula C44H74O6S2Si and a molecular weight of 791.29 g/mol. Its IUPAC name is (2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol.

Molecular Properties

Compound Name(2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol
PubChem CID11239770
Molecular FormulaC44H74O6S2Si
Molecular Weight791.29 g/mol
Exact Mass790.47
IUPAC Name(2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol
SMILESCOCO[C@@H]([C@H](O)CC1([C@@H](C)C[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)SCCCS1)[C@@H](C[C@H](C)CCOCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C44H74O6S2Si/c1-33(2)53(34(3)4,35(5)6)50-29-37(8)26-38(9)44(51-24-17-25-52-44)28-41(45)43(49-32-46-10)42(48-31-40-20-15-12-16-21-40)27-36(7)22-23-47-30-39-18-13-11-14-19-39/h11-16,18-21,33-38,41-43,45H,17,22-32H2,1-10H3/t36-,37-,38+,41-,42-,43+/m1/s1
InChIKeyGGNGTNCNTNKZHR-LGDUGRFASA-N
XLogP11.37
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.29
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

D-ribo-Hexose, 3-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-5-C-methyl-2-O-methyl-4-O-(phenylmethyl)-, cyclic 1,2-ethanediyl dithioacetal
CID 165366570
(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 13871830
(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
CID 10875413
(2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol
CID 10898251
tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane
CID 10917661
[(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
CID 11006229
tert-butyl-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentan-3-yl]oxy-dimethylsilane
CID 11018085
(2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol
CID 11104622
(2S,4S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-phenylmethoxy-6-trityloxyhexan-2-ol
CID 11366557
(E,2S,3S,4R,5R,6S,7R,10S)-10-(1,3-dithian-2-yl)-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol
CID 11457101
(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol
CID 11491353
(8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol
CID 11655106

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol?
The IUPAC name of (2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol (CID 11239770) is (2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol.
What is the SMILES notation for (2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol?
The canonical SMILES for (2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol is COCO[C@@H]([C@H](O)CC1([C@@H](C)C[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)SCCCS1)[C@@H](C[C@H](C)CCOCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol?
The InChIKey is GGNGTNCNTNKZHR-LGDUGRFASA-N. The full InChI is InChI=1S/C44H74O6S2Si/c1-33(2)53(34(3)4,35(5)6)50-29-37(8)26-38(9)44(51-24-17-25-52-44)28-41(45)43(49-32-46-10)42(48-31-40-20-15-12-16-21-40)27-36(7)22-23-47-30-39-18-13-11-14-19-39/h11-16,18-21,33-38,41-43,45H,17,22-32H2,1-10H3/t36-,37-,38+,41-,42-,43+/m1/s1.
What are the key properties of (2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol?
(2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol has a molecular weight of 791.29 g/mol, XLogP of 11.37, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R)-3-(methoxymethoxy)-6-methyl-1-[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]-4,8-bis(phenylmethoxy)octan-2-ol is sourced from PubChem (CID 11239770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).