methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate

C30H32O5 — CID 23244262

IUPACmethyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate
SMILESC=C/C=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)OC
InChIInChI=1S/C30H32O5/c1-3-4-20-27(33-21-24-14-8-5-9-15-24)28(34-22-25-16-10-6-11-17-25)29(30(31)32-2)35-23-26-18-12-7-13-19-26/h3-20,27-29H,1,21-23H2,2H3/b20-4+/t27-,28+,29-/m1/s1
InChIKeyQCBGRSRYZAZCPB-GOSANENVSA-N
MW472.58 g/mol
LogP5.66
Rot. Bonds14

About methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate

methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate (PubChem CID 23244262) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate
PubChem CID23244262
Molecular FormulaC30H32O5
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC Namemethyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate
SMILESC=C/C=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)OC
InChIInChI=1S/C30H32O5/c1-3-4-20-27(33-21-24-14-8-5-9-15-24)28(34-22-25-16-10-6-11-17-25)29(30(31)32-2)35-23-26-18-12-7-13-19-26/h3-20,27-29H,1,21-23H2,2H3/b20-4+/t27-,28+,29-/m1/s1
InChIKeyQCBGRSRYZAZCPB-GOSANENVSA-N
XLogP5.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal
CID 101049962
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672
methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate
CID 163260132
methyl (2R,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypent-4-enoate
CID 50900626
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene
CID 11786349
methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate
CID 102031188
(2S,3E)-2-phenylmethoxyhexa-3,5-dien-1-ol
CID 101050867
(3E)-2-phenylmethoxyhexa-3,5-dien-1-ol
CID 151048584
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate?
The IUPAC name of methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate (CID 23244262) is methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate.
What is the SMILES notation for methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate?
The canonical SMILES for methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate is C=C/C=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate?
The InChIKey is QCBGRSRYZAZCPB-GOSANENVSA-N. The full InChI is InChI=1S/C30H32O5/c1-3-4-20-27(33-21-24-14-8-5-9-15-24)28(34-22-25-16-10-6-11-17-25)29(30(31)32-2)35-23-26-18-12-7-13-19-26/h3-20,27-29H,1,21-23H2,2H3/b20-4+/t27-,28+,29-/m1/s1.
What are the key properties of methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate?
methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate has a molecular weight of 472.58 g/mol, XLogP of 5.66, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate is sourced from PubChem (CID 23244262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).