4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C54H70O14Si — CID 10102434

IUPAC4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESC=C(CC[C@@]12O[C@H](C(=O)OCC[Si](C)(C)C)[C@@](O)(C(=O)OCc3ccccc3)[C@@](C(=O)OCc3ccccc3)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C54H70O14Si/c1-10-36(2)32-37(3)26-27-44(56)66-47-46(57)52(29-28-38(4)45(65-40(6)55)39(5)33-41-20-14-11-15-21-41)67-48(49(58)62-30-31-69(7,8)9)53(61,50(59)63-34-42-22-16-12-17-23-42)54(47,68-52)51(60)64-35-43-24-18-13-19-25-43/h11-27,36-37,39,45-48,57,61H,4,10,28-35H2,1-3,5-9H3/b27-26+/t36-,37+,39+,45?,46+,47+,48+,52+,53+,54+/m0/s1
InChIKeyDWSWBDOEUMQUBD-RSRINFGTSA-N
MW971.23 g/mol
LogP8.00
Rot. Bonds24

About 4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10102434) has the molecular formula C54H70O14Si and a molecular weight of 971.23 g/mol. Its IUPAC name is 4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID10102434
Molecular FormulaC54H70O14Si
Molecular Weight971.23 g/mol
Exact Mass970.45
IUPAC Name4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESC=C(CC[C@@]12O[C@H](C(=O)OCC[Si](C)(C)C)[C@@](O)(C(=O)OCc3ccccc3)[C@@](C(=O)OCc3ccccc3)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C54H70O14Si/c1-10-36(2)32-37(3)26-27-44(56)66-47-46(57)52(29-28-38(4)45(65-40(6)55)39(5)33-41-20-14-11-15-21-41)67-48(49(58)62-30-31-69(7,8)9)53(61,50(59)63-34-42-22-16-12-17-23-42)54(47,68-52)51(60)64-35-43-24-18-13-19-25-43/h11-27,36-37,39,45-48,57,61H,4,10,28-35H2,1-3,5-9H3/b27-26+/t36-,37+,39+,45?,46+,47+,48+,52+,53+,54+/m0/s1
InChIKeyDWSWBDOEUMQUBD-RSRINFGTSA-N
XLogP8.00
TPSA190.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.23
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of 4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10102434) is 4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for 4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is C=C(CC[C@@]12O[C@H](C(=O)OCC[Si](C)(C)C)[C@@](O)(C(=O)OCc3ccccc3)[C@@](C(=O)OCc3ccccc3)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(OC(C)=O)[C@H](C)Cc1ccccc1.
What is the InChIKey of 4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is DWSWBDOEUMQUBD-RSRINFGTSA-N. The full InChI is InChI=1S/C54H70O14Si/c1-10-36(2)32-37(3)26-27-44(56)66-47-46(57)52(29-28-38(4)45(65-40(6)55)39(5)33-41-20-14-11-15-21-41)67-48(49(58)62-30-31-69(7,8)9)53(61,50(59)63-34-42-22-16-12-17-23-42)54(47,68-52)51(60)64-35-43-24-18-13-19-25-43/h11-27,36-37,39,45-48,57,61H,4,10,28-35H2,1-3,5-9H3/b27-26+/t36-,37+,39+,45?,46+,47+,48+,52+,53+,54+/m0/s1.
What are the key properties of 4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 971.23 g/mol, XLogP of 8.00, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,5-O-dibenzyl 3-O-(2-trimethylsilylethyl) (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10102434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).