(E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol

C20H25NO4 — CID 135004799

IUPAC(E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@H](O)[C@@H](O)[C@H](/C=C/c1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H25NO4/c22-14-18(23)20(25)19(24)17(12-11-15-7-3-1-4-8-15)21-13-16-9-5-2-6-10-16/h1-12,17-25H,13-14H2/b12-11+/t17-,18+,19-,20-/m0/s1
InChIKeyKKKDNDQBOQEYIR-BPIHNVTPSA-N
MW343.42 g/mol
LogP0.93
Rot. Bonds9

About (E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol

(E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol (PubChem CID 135004799) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol.

Molecular Properties

Compound Name(E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol
PubChem CID135004799
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@H](O)[C@@H](O)[C@H](/C=C/c1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H25NO4/c22-14-18(23)20(25)19(24)17(12-11-15-7-3-1-4-8-15)21-13-16-9-5-2-6-10-16/h1-12,17-25H,13-14H2/b12-11+/t17-,18+,19-,20-/m0/s1
InChIKeyKKKDNDQBOQEYIR-BPIHNVTPSA-N
XLogP0.93
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal
CID 89051975
(E)-5-(benzhydrylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol
CID 20656192
(E,2R,3R,4S)-6-phenylhex-5-ene-1,2,3,4-tetrol
CID 71511914
(2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol
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(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid
CID 144649374
(E)-2-(benzylamino)-4-phenylbut-3-enoic acid
CID 20656167
(2R,3R,4R,5S)-6-[benzyl(deuterio)amino]hexane-1,2,3,4,5-pentol
CID 141022283
(E,2S,3R)-1,5-diphenyl-3-(2-phenylethylamino)pent-4-en-2-ol
CID 56588629
(2S,3R)-3-(benzylamino)butane-1,2-diol
CID 130641208
pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid
CID 175238527
4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one
CID 174420832
(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
CID 159388961

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol?
The IUPAC name of (E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol (CID 135004799) is (E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol.
What is the SMILES notation for (E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol?
The canonical SMILES for (E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol is OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](/C=C/c1ccccc1)NCc1ccccc1.
What is the InChIKey of (E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol?
The InChIKey is KKKDNDQBOQEYIR-BPIHNVTPSA-N. The full InChI is InChI=1S/C20H25NO4/c22-14-18(23)20(25)19(24)17(12-11-15-7-3-1-4-8-15)21-13-16-9-5-2-6-10-16/h1-12,17-25H,13-14H2/b12-11+/t17-,18+,19-,20-/m0/s1.
What are the key properties of (E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol?
(E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol has a molecular weight of 343.42 g/mol, XLogP of 0.93, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol is sourced from PubChem (CID 135004799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).