ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate

C19H26O4 — CID 10615521

IUPACethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate
SMILESCCOC(=O)C(C)(C)[C@H](C#Cc1ccccc1)O[C@H](C)[C@@H](C)O
InChIInChI=1S/C19H26O4/c1-6-22-18(21)19(4,5)17(23-15(3)14(2)20)13-12-16-10-8-7-9-11-16/h7-11,14-15,17,20H,6H2,1-5H3/t14-,15-,17+/m1/s1
InChIKeyAZOKWNAXCMHTLG-INMHGKMJSA-N
MW318.41 g/mol
LogP2.78
Rot. Bonds6

About ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate

ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate (PubChem CID 10615521) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate
PubChem CID10615521
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Nameethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate
SMILESCCOC(=O)C(C)(C)[C@H](C#Cc1ccccc1)O[C@H](C)[C@@H](C)O
InChIInChI=1S/C19H26O4/c1-6-22-18(21)19(4,5)17(23-15(3)14(2)20)13-12-16-10-8-7-9-11-16/h7-11,14-15,17,20H,6H2,1-5H3/t14-,15-,17+/m1/s1
InChIKeyAZOKWNAXCMHTLG-INMHGKMJSA-N
XLogP2.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate with MolForge

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Related Compounds

ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate
CID 101376632
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 10852469
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
anthracene;ethane;ethyl 2,2,3-trimethylbutanoate
CID 164954844
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198
ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate
CID 11471271
ethyl 2-[3-phenylprop-2-ynoyl(propan-2-yl)amino]acetate
CID 61021309

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate?
The IUPAC name of ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate (CID 10615521) is ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate?
The canonical SMILES for ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate is CCOC(=O)C(C)(C)[C@H](C#Cc1ccccc1)O[C@H](C)[C@@H](C)O.
What is the InChIKey of ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate?
The InChIKey is AZOKWNAXCMHTLG-INMHGKMJSA-N. The full InChI is InChI=1S/C19H26O4/c1-6-22-18(21)19(4,5)17(23-15(3)14(2)20)13-12-16-10-8-7-9-11-16/h7-11,14-15,17,20H,6H2,1-5H3/t14-,15-,17+/m1/s1.
What are the key properties of ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate?
ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate has a molecular weight of 318.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate is sourced from PubChem (CID 10615521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).