[(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate

C48H68O24SSi — CID 134920173

IUPAC[(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@@H]2O[C@@](C)(O[C@@H]3O[C@@H](S[C@H]4[C@H](O)[C@@H](OC(=O)c5ccccc5)[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H]4COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)O[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C48H68O24SSi/c1-22(2)47(10,11)74(13,14)72-45-35(67-42(57)30-18-16-15-17-19-30)33(56)41(32(66-45)21-59-24(4)50)73-46-40(64-29(9)55)37(62-27(7)53)38(63-28(8)54)43(68-46)70-48(12)69-39-36(61-26(6)52)34(60-25(5)51)31(20-58-23(3)49)65-44(39)71-48/h15-19,22,31-41,43-46,56H,20-21H2,1-14H3/t31-,32-,33-,34+,35-,36+,37-,38+,39-,40+,41-,43+,44-,45+,46+,48-/m1/s1
InChIKeyUOFYHPFJPVZBDK-FUMWJOMJSA-N
MW1089.20 g/mol
LogP3.36
Rot. Bonds19

About [(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate

[(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate (PubChem CID 134920173) has the molecular formula C48H68O24SSi and a molecular weight of 1089.20 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate
PubChem CID134920173
Molecular FormulaC48H68O24SSi
Molecular Weight1089.20 g/mol
Exact Mass1088.36
IUPAC Name[(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@@H]2O[C@@](C)(O[C@@H]3O[C@@H](S[C@H]4[C@H](O)[C@@H](OC(=O)c5ccccc5)[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H]4COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)O[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C48H68O24SSi/c1-22(2)47(10,11)74(13,14)72-45-35(67-42(57)30-18-16-15-17-19-30)33(56)41(32(66-45)21-59-24(4)50)73-46-40(64-29(9)55)37(62-27(7)53)38(63-28(8)54)43(68-46)70-48(12)69-39-36(61-26(6)52)34(60-25(5)51)31(20-58-23(3)49)65-44(39)71-48/h15-19,22,31-41,43-46,56H,20-21H2,1-14H3/t31-,32-,33-,34+,35-,36+,37-,38+,39-,40+,41-,43+,44-,45+,46+,48-/m1/s1
InChIKeyUOFYHPFJPVZBDK-FUMWJOMJSA-N
XLogP3.36
TPSA295.24 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.20
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate
CID 10576251
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 10820373
[(3aS,4R,6S,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate
CID 11485929
[(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate
CID 53386686
(6-Ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl)methyl benzoate
CID 85191529
[2-[2-[[6-(Acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 85279624
[(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate
CID 102073256
TBDMS(-2)[Bz(-4)]a-Glc1Me3Ac
CID 102361628
Bz(-4)[TBDMS(-6)]Hex2Ac-O-allyl
CID 134852830
[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate
CID 134871847
Bn(-2)[Bn(-4)][Bn(-6)]Gal(a1-3)[Bz(-2)][Bz(-6)]Gal4Ac(b)-SEt
CID 134878438
[(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate
CID 134936366

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate (CID 134920173) is [(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate is CC(=O)OC[C@H]1O[C@@H]2O[C@@](C)(O[C@@H]3O[C@@H](S[C@H]4[C@H](O)[C@@H](OC(=O)c5ccccc5)[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H]4COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)O[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate?
The InChIKey is UOFYHPFJPVZBDK-FUMWJOMJSA-N. The full InChI is InChI=1S/C48H68O24SSi/c1-22(2)47(10,11)74(13,14)72-45-35(67-42(57)30-18-16-15-17-19-30)33(56)41(32(66-45)21-59-24(4)50)73-46-40(64-29(9)55)37(62-27(7)53)38(63-28(8)54)43(68-46)70-48(12)69-39-36(61-26(6)52)34(60-25(5)51)31(20-58-23(3)49)65-44(39)71-48/h15-19,22,31-41,43-46,56H,20-21H2,1-14H3/t31-,32-,33-,34+,35-,36+,37-,38+,39-,40+,41-,43+,44-,45+,46+,48-/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate?
[(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate has a molecular weight of 1089.20 g/mol, XLogP of 3.36, 19 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-6-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]sulfanyl-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 134920173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).