benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

C20H22O10 — CID 160746741

IUPACbenzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESO=C(OOC(=O)c1ccccc1)c1ccccc1.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H10O4.C6H12O6/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;7-1-3(9)5(11)6(12)4(10)2-8/h1-10H;1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1
InChIKeyRWHAETHMBBUPFN-SSPAHAAFSA-N
MW422.39 g/mol
LogP-0.76
Rot. Bonds7

About benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 160746741) has the molecular formula C20H22O10 and a molecular weight of 422.39 g/mol. Its IUPAC name is benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Namebenzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID160746741
Molecular FormulaC20H22O10
Molecular Weight422.39 g/mol
Exact Mass422.12
IUPAC Namebenzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESO=C(OOC(=O)c1ccccc1)c1ccccc1.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H10O4.C6H12O6/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;7-1-3(9)5(11)6(12)4(10)2-8/h1-10H;1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1
InChIKeyRWHAETHMBBUPFN-SSPAHAAFSA-N
XLogP-0.76
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161438638
benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 88742811
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;styrene
CID 157337689
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
CID 67929190
(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
CID 174516706
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059

Frequently Asked Questions

What is the IUPAC name of benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 160746741) is benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is O=C(OOC(=O)c1ccccc1)c1ccccc1.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is RWHAETHMBBUPFN-SSPAHAAFSA-N. The full InChI is InChI=1S/C14H10O4.C6H12O6/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;7-1-3(9)5(11)6(12)4(10)2-8/h1-10H;1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1.
What are the key properties of benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 422.39 g/mol, XLogP of -0.76, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 160746741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).