[(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate

C28H32O8 — CID 10625077

IUPAC[(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate
SMILESO=C(OC[C@H]1CCCCC12OOC1(CCCC[C@H]1COC(=O)c1ccccc1)OO2)c1ccccc1
InChIInChI=1S/C28H32O8/c29-25(21-11-3-1-4-12-21)31-19-23-15-7-9-17-27(23)33-35-28(36-34-27)18-10-8-16-24(28)20-32-26(30)22-13-5-2-6-14-22/h1-6,11-14,23-24H,7-10,15-20H2/t23-,24+,27?,28?
InChIKeyPGGIGCGCBPRHHI-SIQOOTDXSA-N
MW496.56 g/mol
LogP5.38
Rot. Bonds6

About [(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate

[(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate (PubChem CID 10625077) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is [(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate
PubChem CID10625077
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name[(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate
SMILESO=C(OC[C@H]1CCCCC12OOC1(CCCC[C@H]1COC(=O)c1ccccc1)OO2)c1ccccc1
InChIInChI=1S/C28H32O8/c29-25(21-11-3-1-4-12-21)31-19-23-15-7-9-17-27(23)33-35-28(36-34-27)18-10-8-16-24(28)20-32-26(30)22-13-5-2-6-14-22/h1-6,11-14,23-24H,7-10,15-20H2/t23-,24+,27?,28?
InChIKeyPGGIGCGCBPRHHI-SIQOOTDXSA-N
XLogP5.38
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(1S)-2-oxocyclohexyl]methyl benzoate
CID 125470780
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
CID 6939222
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
(3-oxocyclobutyl)methyl benzoate
CID 15531476
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
(1-cyclohexylcyclohexyl) benzoate
CID 54286012
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288
CID 22960900
CID 22960900
[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
CID 122213076

Frequently Asked Questions

What is the IUPAC name of [(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate?
The IUPAC name of [(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate (CID 10625077) is [(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate.
What is the SMILES notation for [(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate?
The canonical SMILES for [(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate is O=C(OC[C@H]1CCCCC12OOC1(CCCC[C@H]1COC(=O)c1ccccc1)OO2)c1ccccc1.
What is the InChIKey of [(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate?
The InChIKey is PGGIGCGCBPRHHI-SIQOOTDXSA-N. The full InChI is InChI=1S/C28H32O8/c29-25(21-11-3-1-4-12-21)31-19-23-15-7-9-17-27(23)33-35-28(36-34-27)18-10-8-16-24(28)20-32-26(30)22-13-5-2-6-14-22/h1-6,11-14,23-24H,7-10,15-20H2/t23-,24+,27?,28?.
What are the key properties of [(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate?
[(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate has a molecular weight of 496.56 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate is sourced from PubChem (CID 10625077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).