[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate

C16H18O5 — CID 5461830

IUPAC[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate
SMILESCC1(C)OC[C@H](C(C#CCO)OC(=O)c2ccccc2)O1
InChIInChI=1S/C16H18O5/c1-16(2)19-11-14(21-16)13(9-6-10-17)20-15(18)12-7-4-3-5-8-12/h3-5,7-8,13-14,17H,10-11H2,1-2H3/t13?,14-/m1/s1
InChIKeyBELCERWKABDLPU-ARLHGKGLSA-N
MW290.31 g/mol
LogP1.36
Rot. Bonds3

About [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate

[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate (PubChem CID 5461830) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate.

Molecular Properties

Compound Name[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate
PubChem CID5461830
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate
SMILESCC1(C)OC[C@H](C(C#CCO)OC(=O)c2ccccc2)O1
InChIInChI=1S/C16H18O5/c1-16(2)19-11-14(21-16)13(9-6-10-17)20-15(18)12-7-4-3-5-8-12/h3-5,7-8,13-14,17H,10-11H2,1-2H3/t13?,14-/m1/s1
InChIKeyBELCERWKABDLPU-ARLHGKGLSA-N
XLogP1.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate
CID 11279910
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide
CID 122388100
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
CID 98528602
[(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate
CID 102439479
[(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate
CID 11123320
benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid
CID 66953257
1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate
CID 121280660
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024514
(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024516
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
[(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate
CID 125434642
[(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 10029720

Frequently Asked Questions

What is the IUPAC name of [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate?
The IUPAC name of [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate (CID 5461830) is [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate.
What is the SMILES notation for [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate?
The canonical SMILES for [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate is CC1(C)OC[C@H](C(C#CCO)OC(=O)c2ccccc2)O1.
What is the InChIKey of [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate?
The InChIKey is BELCERWKABDLPU-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H18O5/c1-16(2)19-11-14(21-16)13(9-6-10-17)20-15(18)12-7-4-3-5-8-12/h3-5,7-8,13-14,17H,10-11H2,1-2H3/t13?,14-/m1/s1.
What are the key properties of [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate?
[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate has a molecular weight of 290.31 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate is sourced from PubChem (CID 5461830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).