(4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one

C25H48O8 — CID 142667679

IUPAC(4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one
SMILESC=C(C)C(=O)[C@](C)(CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC)OCC(C)OC[C@@H](C)OCC
InChIInChI=1S/C25H48O8/c1-11-28-20(5)13-31-23(8)16-33-25(9,24(26)18(2)3)17-32-22(7)15-30-21(6)14-29-19(4)12-27-10/h19-23H,2,11-17H2,1,3-10H3/t19-,20-,21-,22+,23?,25+/m1/s1
InChIKeyATQJCKHZABIZHT-CIFNPUOASA-N
MW476.65 g/mol
LogP3.60
Rot. Bonds21

About (4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one

(4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one (PubChem CID 142667679) has the molecular formula C25H48O8 and a molecular weight of 476.65 g/mol. Its IUPAC name is (4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one
PubChem CID142667679
Molecular FormulaC25H48O8
Molecular Weight476.65 g/mol
Exact Mass476.33
IUPAC Name(4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one
SMILESC=C(C)C(=O)[C@](C)(CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC)OCC(C)OC[C@@H](C)OCC
InChIInChI=1S/C25H48O8/c1-11-28-20(5)13-31-23(8)16-33-25(9,24(26)18(2)3)17-32-22(7)15-30-21(6)14-29-19(4)12-27-10/h19-23H,2,11-17H2,1,3-10H3/t19-,20-,21-,22+,23?,25+/m1/s1
InChIKeyATQJCKHZABIZHT-CIFNPUOASA-N
XLogP3.60
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2,3-Bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one
CID 21349203
4-[2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one
CID 89179839
2,4-Bis[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpentan-3-one
CID 117957790
[4-[2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxopentan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate
CID 117959202
[4-[2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxopentan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylbutanoate
CID 117973552
2-[2-(3,5-Dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one
CID 123518120
[4-[2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate
CID 123732249
2,4-Dimethyl-4-[2-methyl-2-(3-methyl-2-oxobut-3-enoxy)propoxy]pent-1-en-3-one
CID 169989395
4-(2-Methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one
CID 174345372

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one?
The IUPAC name of (4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one (CID 142667679) is (4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one?
The canonical SMILES for (4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one is C=C(C)C(=O)[C@](C)(CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC)OCC(C)OC[C@@H](C)OCC.
What is the InChIKey of (4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one?
The InChIKey is ATQJCKHZABIZHT-CIFNPUOASA-N. The full InChI is InChI=1S/C25H48O8/c1-11-28-20(5)13-31-23(8)16-33-25(9,24(26)18(2)3)17-32-22(7)15-30-21(6)14-29-19(4)12-27-10/h19-23H,2,11-17H2,1,3-10H3/t19-,20-,21-,22+,23?,25+/m1/s1.
What are the key properties of (4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one?
(4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one has a molecular weight of 476.65 g/mol, XLogP of 3.60, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 142667679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).