trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C39H44O13 — CID 134956110

IUPACtrimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(=O)C1OC2(CCC[C@@H](OCc3ccccc3)[C@H](C)Cc3ccccc3)OC(C(=O)OC)([C@H](OC(=O)c3ccccc3)[C@H]2O)C1(O)C(=O)OC
InChIInChI=1S/C39H44O13/c1-25(23-26-15-8-5-9-16-26)29(49-24-27-17-10-6-11-18-27)21-14-22-37-30(40)31(50-33(41)28-19-12-7-13-20-28)39(52-37,36(44)48-4)38(45,35(43)47-3)32(51-37)34(42)46-2/h5-13,15-20,25,29-32,40,45H,14,21-24H2,1-4H3/t25-,29-,30-,31-,32?,37?,38?,39?/m1/s1
InChIKeyHLWZWIJGQPARAL-XEEIEEGGSA-N
MW720.77 g/mol
LogP3.32
Rot. Bonds15

About trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 134956110) has the molecular formula C39H44O13 and a molecular weight of 720.77 g/mol. Its IUPAC name is trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID134956110
Molecular FormulaC39H44O13
Molecular Weight720.77 g/mol
Exact Mass720.28
IUPAC Nametrimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(=O)C1OC2(CCC[C@@H](OCc3ccccc3)[C@H](C)Cc3ccccc3)OC(C(=O)OC)([C@H](OC(=O)c3ccccc3)[C@H]2O)C1(O)C(=O)OC
InChIInChI=1S/C39H44O13/c1-25(23-26-15-8-5-9-16-26)29(49-24-27-17-10-6-11-18-27)21-14-22-37-30(40)31(50-33(41)28-19-12-7-13-20-28)39(52-37,36(44)48-4)38(45,35(43)47-3)32(51-37)34(42)46-2/h5-13,15-20,25,29-32,40,45H,14,21-24H2,1-4H3/t25-,29-,30-,31-,32?,37?,38?,39?/m1/s1
InChIKeyHLWZWIJGQPARAL-XEEIEEGGSA-N
XLogP3.32
TPSA173.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.77
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 134956110) is trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is COC(=O)C1OC2(CCC[C@@H](OCc3ccccc3)[C@H](C)Cc3ccccc3)OC(C(=O)OC)([C@H](OC(=O)c3ccccc3)[C@H]2O)C1(O)C(=O)OC.
What is the InChIKey of trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is HLWZWIJGQPARAL-XEEIEEGGSA-N. The full InChI is InChI=1S/C39H44O13/c1-25(23-26-15-8-5-9-16-26)29(49-24-27-17-10-6-11-18-27)21-14-22-37-30(40)31(50-33(41)28-19-12-7-13-20-28)39(52-37,36(44)48-4)38(45,35(43)47-3)32(51-37)34(42)46-2/h5-13,15-20,25,29-32,40,45H,14,21-24H2,1-4H3/t25-,29-,30-,31-,32?,37?,38?,39?/m1/s1.
What are the key properties of trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 720.77 g/mol, XLogP of 3.32, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 134956110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).