tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C45H68O15S — CID 10485855

IUPACtritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESC=C(CC[C@@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@@](C(=O)OC(C)(C)C)(O1)[C@H](OC(=O)SC(C)C)[C@H]2OC(C)(C)OC)C(OC(C)=O)C(C)Cc1ccccc1
InChIInChI=1S/C45H68O15S/c1-26(2)61-38(50)54-33-32(55-42(15,16)52-17)43(24-23-27(3)31(53-29(5)46)28(4)25-30-21-19-18-20-22-30)56-34(35(47)57-39(6,7)8)44(51,36(48)58-40(9,10)11)45(33,60-43)37(49)59-41(12,13)14/h18-22,26,28,31-34,51H,3,23-25H2,1-2,4-17H3/t28?,31?,32-,33-,34-,43-,44-,45-/m1/s1
InChIKeyPVWNFJZYOFGMLW-PPKZTUSQSA-N
MW881.09 g/mol
LogP7.17
Rot. Bonds16

About tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10485855) has the molecular formula C45H68O15S and a molecular weight of 881.09 g/mol. Its IUPAC name is tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID10485855
Molecular FormulaC45H68O15S
Molecular Weight881.09 g/mol
Exact Mass880.43
IUPAC Nametritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESC=C(CC[C@@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@@](C(=O)OC(C)(C)C)(O1)[C@H](OC(=O)SC(C)C)[C@H]2OC(C)(C)OC)C(OC(C)=O)C(C)Cc1ccccc1
InChIInChI=1S/C45H68O15S/c1-26(2)61-38(50)54-33-32(55-42(15,16)52-17)43(24-23-27(3)31(53-29(5)46)28(4)25-30-21-19-18-20-22-30)56-34(35(47)57-39(6,7)8)44(51,36(48)58-40(9,10)11)45(33,60-43)37(49)59-41(12,13)14/h18-22,26,28,31-34,51H,3,23-25H2,1-2,4-17H3/t28?,31?,32-,33-,34-,43-,44-,45-/m1/s1
InChIKeyPVWNFJZYOFGMLW-PPKZTUSQSA-N
XLogP7.17
TPSA188.65 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.09
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10485855) is tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is C=C(CC[C@@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@@](C(=O)OC(C)(C)C)(O1)[C@H](OC(=O)SC(C)C)[C@H]2OC(C)(C)OC)C(OC(C)=O)C(C)Cc1ccccc1.
What is the InChIKey of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is PVWNFJZYOFGMLW-PPKZTUSQSA-N. The full InChI is InChI=1S/C45H68O15S/c1-26(2)61-38(50)54-33-32(55-42(15,16)52-17)43(24-23-27(3)31(53-29(5)46)28(4)25-30-21-19-18-20-22-30)56-34(35(47)57-39(6,7)8)44(51,36(48)58-40(9,10)11)45(33,60-43)37(49)59-41(12,13)14/h18-22,26,28,31-34,51H,3,23-25H2,1-2,4-17H3/t28?,31?,32-,33-,34-,43-,44-,45-/m1/s1.
What are the key properties of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 881.09 g/mol, XLogP of 7.17, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propan-2-ylsulfanylcarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10485855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).