benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate

C21H24O7 — CID 11773643

IUPACbenzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
SMILESO=C(/C=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O7/c22-13-17(24)20(27)19(26)16(23)11-12-18(25)28-21(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16-17,19-24,26-27H,13H2/b12-11+/t16-,17+,19+,20-/m0/s1
InChIKeyFYXHOWXCJBRYST-UAMJQJDGSA-N
MW388.42 g/mol
LogP0.31
Rot. Bonds9

About benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate

benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate (PubChem CID 11773643) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate.

Molecular Properties

Compound Namebenzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
PubChem CID11773643
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Namebenzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
SMILESO=C(/C=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O7/c22-13-17(24)20(27)19(26)16(23)11-12-18(25)28-21(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16-17,19-24,26-27H,13H2/b12-11+/t16-,17+,19+,20-/m0/s1
InChIKeyFYXHOWXCJBRYST-UAMJQJDGSA-N
XLogP0.31
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dibenzhydryl (E)-but-2-enedioate
CID 19073748
methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
CID 10977424
tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate
CID 11808995
propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate
CID 102213059
benzhydryl (2E,4E)-hexa-2,4-dienoate
CID 174540593
benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 88742811
benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160746741
(E,2R,3R,4S)-6-phenylhex-5-ene-1,2,3,4-tetrol
CID 71511914
benzene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161438638
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187389
benzhydryl (2R)-2-bromo-3-hydroxypropanoate
CID 125496353

Frequently Asked Questions

What is the IUPAC name of benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate?
The IUPAC name of benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate (CID 11773643) is benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate.
What is the SMILES notation for benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate?
The canonical SMILES for benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate is O=C(/C=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate?
The InChIKey is FYXHOWXCJBRYST-UAMJQJDGSA-N. The full InChI is InChI=1S/C21H24O7/c22-13-17(24)20(27)19(26)16(23)11-12-18(25)28-21(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16-17,19-24,26-27H,13H2/b12-11+/t16-,17+,19+,20-/m0/s1.
What are the key properties of benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate?
benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate has a molecular weight of 388.42 g/mol, XLogP of 0.31, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate is sourced from PubChem (CID 11773643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).