(2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane

C30H50O5 — CID 134883009

IUPAC(2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane
SMILESCCCCCCCCOC(CC[C@H]1O[C@@H]1CC[C@]1(C)O[C@H]1COC(C)OCC)Cc1ccccc1
InChIInChI=1S/C30H50O5/c1-5-7-8-9-10-14-21-32-26(22-25-15-12-11-13-16-25)17-18-27-28(34-27)19-20-30(4)29(35-30)23-33-24(3)31-6-2/h11-13,15-16,24,26-29H,5-10,14,17-23H2,1-4H3/t24?,26?,27-,28-,29+,30+/m1/s1
InChIKeyFISKPPYIGPOOGN-XSTJLYEKSA-N
MW490.73 g/mol
LogP6.86
Rot. Bonds21

About (2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane

(2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane (PubChem CID 134883009) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is (2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane.

Molecular Properties

Compound Name(2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane
PubChem CID134883009
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name(2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane
SMILESCCCCCCCCOC(CC[C@H]1O[C@@H]1CC[C@]1(C)O[C@H]1COC(C)OCC)Cc1ccccc1
InChIInChI=1S/C30H50O5/c1-5-7-8-9-10-14-21-32-26(22-25-15-12-11-13-16-25)17-18-27-28(34-27)19-20-30(4)29(35-30)23-33-24(3)31-6-2/h11-13,15-16,24,26-29H,5-10,14,17-23H2,1-4H3/t24?,26?,27-,28-,29+,30+/m1/s1
InChIKeyFISKPPYIGPOOGN-XSTJLYEKSA-N
XLogP6.86
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol
CID 15504577
2,2-di(undecoxy)ethylbenzene
CID 3023162
(2R,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol
CID 15504575
(2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol
CID 15504574
5-(1-ethoxyethoxy)pentyl-triphenylphosphanium
CID 71386152
2-methoxyoctylbenzene
CID 102054372
(4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 101488694
1-pentoxyethylbenzene;hydrate
CID 174634303
(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane
CID 102467906
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331
1-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane?
The IUPAC name of (2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane (CID 134883009) is (2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane.
What is the SMILES notation for (2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane?
The canonical SMILES for (2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane is CCCCCCCCOC(CC[C@H]1O[C@@H]1CC[C@]1(C)O[C@H]1COC(C)OCC)Cc1ccccc1.
What is the InChIKey of (2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane?
The InChIKey is FISKPPYIGPOOGN-XSTJLYEKSA-N. The full InChI is InChI=1S/C30H50O5/c1-5-7-8-9-10-14-21-32-26(22-25-15-12-11-13-16-25)17-18-27-28(34-27)19-20-30(4)29(35-30)23-33-24(3)31-6-2/h11-13,15-16,24,26-29H,5-10,14,17-23H2,1-4H3/t24?,26?,27-,28-,29+,30+/m1/s1.
What are the key properties of (2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane?
(2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane has a molecular weight of 490.73 g/mol, XLogP of 6.86, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane is sourced from PubChem (CID 134883009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).