ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate

C25H38O7 — CID 11797811

IUPACethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@H]1C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C25H38O7/c1-5-31-23(27)12-11-21-22(32-21)13-20(26)17(3)25(29)18(4)24(28)16(2)14-30-15-19-9-7-6-8-10-19/h6-12,16-18,20-22,24-26,28-29H,5,13-15H2,1-4H3/b12-11+/t16-,17-,18-,20+,21-,22-,24-,25-/m0/s1
InChIKeyMBGLPSRCBAWINU-RANWGQKZSA-N
MW450.57 g/mol
LogP2.47
Rot. Bonds14

About ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate

ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate (PubChem CID 11797811) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate
PubChem CID11797811
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Nameethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@H]1C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C25H38O7/c1-5-31-23(27)12-11-21-22(32-21)13-20(26)17(3)25(29)18(4)24(28)16(2)14-30-15-19-9-7-6-8-10-19/h6-12,16-18,20-22,24-26,28-29H,5,13-15H2,1-4H3/b12-11+/t16-,17-,18-,20+,21-,22-,24-,25-/m0/s1
InChIKeyMBGLPSRCBAWINU-RANWGQKZSA-N
XLogP2.47
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol
CID 102331265
ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate
CID 57360752
ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate
CID 11104166
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
(2S,3S)-3-methyl-4-phenylmethoxy-1-[(2R,3S)-3-[(2S)-1-phenylmethoxypropan-2-yl]oxiran-2-yl]butan-2-ol
CID 11111788
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate
CID 132515341

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate (CID 11797811) is ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1O[C@H]1C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate?
The InChIKey is MBGLPSRCBAWINU-RANWGQKZSA-N. The full InChI is InChI=1S/C25H38O7/c1-5-31-23(27)12-11-21-22(32-21)13-20(26)17(3)25(29)18(4)24(28)16(2)14-30-15-19-9-7-6-8-10-19/h6-12,16-18,20-22,24-26,28-29H,5,13-15H2,1-4H3/b12-11+/t16-,17-,18-,20+,21-,22-,24-,25-/m0/s1.
What are the key properties of ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate has a molecular weight of 450.57 g/mol, XLogP of 2.47, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 11797811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).