methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate

C22H26O6 — CID 11417789

IUPACmethyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C22H26O6/c1-26-21(25)13-12-19(23)22(28-15-18-10-6-3-7-11-18)20(24)16-27-14-17-8-4-2-5-9-17/h2-13,19-20,22-24H,14-16H2,1H3/b13-12+/t19-,20+,22+/m0/s1
InChIKeyMUYVTBVCLWIIGM-OWFQPXHCSA-N
MW386.44 g/mol
LogP2.24
Rot. Bonds11

About methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate

methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate (PubChem CID 11417789) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
PubChem CID11417789
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Namemethyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C22H26O6/c1-26-21(25)13-12-19(23)22(28-15-18-10-6-3-7-11-18)20(24)16-27-14-17-8-4-2-5-9-17/h2-13,19-20,22-24H,14-16H2,1H3/b13-12+/t19-,20+,22+/m0/s1
InChIKeyMUYVTBVCLWIIGM-OWFQPXHCSA-N
XLogP2.24
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate
CID 10837149
methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
CID 11832740
(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
CID 10901044
(2R,3S,4S,5R)-5-hydroxy-N-(2-hydroxyethyl)-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135652

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate?
The IUPAC name of methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate (CID 11417789) is methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate.
What is the SMILES notation for methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate?
The canonical SMILES for methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate is COC(=O)/C=C/[C@H](O)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate?
The InChIKey is MUYVTBVCLWIIGM-OWFQPXHCSA-N. The full InChI is InChI=1S/C22H26O6/c1-26-21(25)13-12-19(23)22(28-15-18-10-6-3-7-11-18)20(24)16-27-14-17-8-4-2-5-9-17/h2-13,19-20,22-24H,14-16H2,1H3/b13-12+/t19-,20+,22+/m0/s1.
What are the key properties of methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate?
methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate has a molecular weight of 386.44 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate is sourced from PubChem (CID 11417789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).