ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate

C25H30O5 — CID 11560592

IUPACethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate
SMILESC=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)[C@H](C=C)C(=O)OCC
InChIInChI=1S/C25H30O5/c1-4-21(25(27)28-6-3)23(26)24(30-18-20-15-11-8-12-16-20)22(5-2)29-17-19-13-9-7-10-14-19/h4-5,7-16,21-24,26H,1-2,6,17-18H2,3H3/t21-,22-,23+,24+/m0/s1
InChIKeyZGLYIDVVHIGIGO-CJRSTVEYSA-N
MW410.51 g/mol
LogP4.07
Rot. Bonds13

About ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate

ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate (PubChem CID 11560592) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate
PubChem CID11560592
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Nameethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate
SMILESC=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)[C@H](C=C)C(=O)OCC
InChIInChI=1S/C25H30O5/c1-4-21(25(27)28-6-3)23(26)24(30-18-20-15-11-8-12-16-20)22(5-2)29-17-19-13-9-7-10-14-19/h4-5,7-16,21-24,26H,1-2,6,17-18H2,3H3/t21-,22-,23+,24+/m0/s1
InChIKeyZGLYIDVVHIGIGO-CJRSTVEYSA-N
XLogP4.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate
CID 102125508
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
CID 101460946
ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate
CID 101166628
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
[(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 15498900
(3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol
CID 102210980
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate?
The IUPAC name of ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate (CID 11560592) is ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate.
What is the SMILES notation for ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate?
The canonical SMILES for ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate is C=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)[C@H](C=C)C(=O)OCC.
What is the InChIKey of ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate?
The InChIKey is ZGLYIDVVHIGIGO-CJRSTVEYSA-N. The full InChI is InChI=1S/C25H30O5/c1-4-21(25(27)28-6-3)23(26)24(30-18-20-15-11-8-12-16-20)22(5-2)29-17-19-13-9-7-10-14-19/h4-5,7-16,21-24,26H,1-2,6,17-18H2,3H3/t21-,22-,23+,24+/m0/s1.
What are the key properties of ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate?
ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate has a molecular weight of 410.51 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate is sourced from PubChem (CID 11560592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).