[(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate

C26H30O8 — CID 124837271

IUPAC[(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate
SMILESO=C(O[C@H]([C@@H](O)[C@H]1COC2(CCCCC2)O1)[C@@H](CO)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30O8/c27-16-20(32-24(29)18-10-4-1-5-11-18)23(33-25(30)19-12-6-2-7-13-19)22(28)21-17-31-26(34-21)14-8-3-9-15-26/h1-2,4-7,10-13,20-23,27-28H,3,8-9,14-17H2/t20-,21-,22+,23+/m1/s1
InChIKeyJJEBFUXIGCYODM-LUKWVAJMSA-N
MW470.52 g/mol
LogP2.87
Rot. Bonds8

About [(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate

[(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate (PubChem CID 124837271) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is [(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate
PubChem CID124837271
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name[(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate
SMILESO=C(O[C@H]([C@@H](O)[C@H]1COC2(CCCCC2)O1)[C@@H](CO)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30O8/c27-16-20(32-24(29)18-10-4-1-5-11-18)23(33-25(30)19-12-6-2-7-13-19)22(28)21-17-31-26(34-21)14-8-3-9-15-26/h1-2,4-7,10-13,20-23,27-28H,3,8-9,14-17H2/t20-,21-,22+,23+/m1/s1
InChIKeyJJEBFUXIGCYODM-LUKWVAJMSA-N
XLogP2.87
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate?
The IUPAC name of [(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate (CID 124837271) is [(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate?
The canonical SMILES for [(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate is O=C(O[C@H]([C@@H](O)[C@H]1COC2(CCCCC2)O1)[C@@H](CO)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate?
The InChIKey is JJEBFUXIGCYODM-LUKWVAJMSA-N. The full InChI is InChI=1S/C26H30O8/c27-16-20(32-24(29)18-10-4-1-5-11-18)23(33-25(30)19-12-6-2-7-13-19)22(28)21-17-31-26(34-21)14-8-3-9-15-26/h1-2,4-7,10-13,20-23,27-28H,3,8-9,14-17H2/t20-,21-,22+,23+/m1/s1.
What are the key properties of [(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate?
[(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate has a molecular weight of 470.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate is sourced from PubChem (CID 124837271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).