methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate

C28H26O8 — CID 10791229

IUPACmethyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12O[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]1O2
InChIInChI=1S/C28H26O8/c1-31-27(30)28-24(35-28)22(34-25(29)21-15-9-4-10-16-21)23(32-17-19-11-5-2-6-12-19)26(36-28)33-18-20-13-7-3-8-14-20/h2-16,22-24,26H,17-18H2,1H3/t22-,23-,24+,26-,28+/m1/s1
InChIKeyCWHRGLUIILVIKE-QFMQXMQDSA-N
MW490.51 g/mol
LogP3.64
Rot. Bonds9

About methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate

methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 10791229) has the molecular formula C28H26O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID10791229
Molecular FormulaC28H26O8
Molecular Weight490.51 g/mol
Exact Mass490.16
IUPAC Namemethyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12O[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]1O2
InChIInChI=1S/C28H26O8/c1-31-27(30)28-24(35-28)22(34-25(29)21-15-9-4-10-16-21)23(32-17-19-11-5-2-6-12-19)26(36-28)33-18-20-13-7-3-8-14-20/h2-16,22-24,26H,17-18H2,1H3/t22-,23-,24+,26-,28+/m1/s1
InChIKeyCWHRGLUIILVIKE-QFMQXMQDSA-N
XLogP3.64
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 10505691
methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 102063357
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate
CID 10698043
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
CID 5063703
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate (CID 10791229) is methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate is COC(=O)[C@@]12O[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]1O2.
What is the InChIKey of methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is CWHRGLUIILVIKE-QFMQXMQDSA-N. The full InChI is InChI=1S/C28H26O8/c1-31-27(30)28-24(35-28)22(34-25(29)21-15-9-4-10-16-21)23(32-17-19-11-5-2-6-12-19)26(36-28)33-18-20-13-7-3-8-14-20/h2-16,22-24,26H,17-18H2,1H3/t22-,23-,24+,26-,28+/m1/s1.
What are the key properties of methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?
methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 490.51 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 10791229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).