[(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate

C14H22O4 — CID 11097128

IUPAC[(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate
SMILESC#CC[C@@H](O)[C@H](COC(=O)C(C)(C)C)[C@H](O)C=C
InChIInChI=1S/C14H22O4/c1-6-8-12(16)10(11(15)7-2)9-18-13(17)14(3,4)5/h1,7,10-12,15-16H,2,8-9H2,3-5H3/t10-,11-,12-/m1/s1
InChIKeyIQXDVUVVSSERAD-IJLUTSLNSA-N
MW254.33 g/mol
LogP1.12
Rot. Bonds6

About [(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate

[(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate (PubChem CID 11097128) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate
PubChem CID11097128
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate
SMILESC#CC[C@@H](O)[C@H](COC(=O)C(C)(C)C)[C@H](O)C=C
InChIInChI=1S/C14H22O4/c1-6-8-12(16)10(11(15)7-2)9-18-13(17)14(3,4)5/h1,7,10-12,15-16H,2,8-9H2,3-5H3/t10-,11-,12-/m1/s1
InChIKeyIQXDVUVVSSERAD-IJLUTSLNSA-N
XLogP1.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate (CID 11097128) is [(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate is C#CC[C@@H](O)[C@H](COC(=O)C(C)(C)C)[C@H](O)C=C.
What is the InChIKey of [(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate?
The InChIKey is IQXDVUVVSSERAD-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H22O4/c1-6-8-12(16)10(11(15)7-2)9-18-13(17)14(3,4)5/h1,7,10-12,15-16H,2,8-9H2,3-5H3/t10-,11-,12-/m1/s1.
What are the key properties of [(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate?
[(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate has a molecular weight of 254.33 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11097128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).