tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C37H56O15 — CID 11422771

IUPACtritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOCOCC[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](OCc1ccccc1)[C@H]2OC(=O)OC(C)(C)C
InChIInChI=1S/C37H56O15/c1-31(2,3)48-27(38)26-36(42,28(39)49-32(4,5)6)37(29(40)50-33(7,8)9)25(45-21-23-17-15-14-16-18-23)24(46-30(41)51-34(10,11)12)35(47-26,52-37)19-20-44-22-43-13/h14-18,24-26,42H,19-22H2,1-13H3/t24-,25-,26-,35+,36+,37+/m1/s1
InChIKeyBFCLOECQXFURQV-RBHRUENOSA-N
MW740.84 g/mol
LogP4.52
Rot. Bonds12

About tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 11422771) has the molecular formula C37H56O15 and a molecular weight of 740.84 g/mol. Its IUPAC name is tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID11422771
Molecular FormulaC37H56O15
Molecular Weight740.84 g/mol
Exact Mass740.36
IUPAC Nametritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOCOCC[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](OCc1ccccc1)[C@H]2OC(=O)OC(C)(C)C
InChIInChI=1S/C37H56O15/c1-31(2,3)48-27(38)26-36(42,28(39)49-32(4,5)6)37(29(40)50-33(7,8)9)25(45-21-23-17-15-14-16-18-23)24(46-30(41)51-34(10,11)12)35(47-26,52-37)19-20-44-22-43-13/h14-18,24-26,42H,19-22H2,1-13H3/t24-,25-,26-,35+,36+,37+/m1/s1
InChIKeyBFCLOECQXFURQV-RBHRUENOSA-N
XLogP4.52
TPSA180.81 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.84
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 11422771) is tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is COCOCC[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](OCc1ccccc1)[C@H]2OC(=O)OC(C)(C)C.
What is the InChIKey of tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is BFCLOECQXFURQV-RBHRUENOSA-N. The full InChI is InChI=1S/C37H56O15/c1-31(2,3)48-27(38)26-36(42,28(39)49-32(4,5)6)37(29(40)50-33(7,8)9)25(45-21-23-17-15-14-16-18-23)24(46-30(41)51-34(10,11)12)35(47-26,52-37)19-20-44-22-43-13/h14-18,24-26,42H,19-22H2,1-13H3/t24-,25-,26-,35+,36+,37+/m1/s1.
What are the key properties of tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 740.84 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 11422771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).