[(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate

C12H18O4 — CID 88673318

IUPAC[(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate
SMILESC#C[C@H](C)C1OC(OC)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C12H18O4/c1-6-7(2)10-8(3)11(15-9(4)13)12(14-5)16-10/h1,7-8,10-12H,2-5H3/t7-,8+,10?,11-,12?/m0/s1
InChIKeyQKNVHHGEFGYAAQ-JTGYGDDHSA-N
MW226.27 g/mol
LogP1.19
Rot. Bonds3

About [(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate

[(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate (PubChem CID 88673318) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate
PubChem CID88673318
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate
SMILESC#C[C@H](C)C1OC(OC)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C12H18O4/c1-6-7(2)10-8(3)11(15-9(4)13)12(14-5)16-10/h1,7-8,10-12H,2-5H3/t7-,8+,10?,11-,12?/m0/s1
InChIKeyQKNVHHGEFGYAAQ-JTGYGDDHSA-N
XLogP1.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate
CID 575602
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(2R,3S,4S,5R,6S)-5-acetyloxy-2-methoxy-3,6-dimethyloxan-4-yl] acetate
CID 158380214
[(2R,3R,4S,5S,6S)-4,5,6-trimethoxy-2-methyloxan-3-yl] acetate
CID 22214876
[(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol
CID 162172860
[6-(1,2-dimethoxyethyl)-2,4,5-trimethoxyoxan-3-yl] acetate
CID 568173
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978
[(2R)-2-[(2R,3S,4S,5R)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]-2-methoxyethyl] acetate
CID 22214456
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[2-(5-acetyloxy-3,4,6-trimethoxyoxan-2-yl)-2-methoxyethyl] acetate
CID 554589
[(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate
CID 21307891
[(2R,3R,4S,5S,6S)-5-acetyloxy-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-yl] acetate
CID 10912771

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate (CID 88673318) is [(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate is C#C[C@H](C)C1OC(OC)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate?
The InChIKey is QKNVHHGEFGYAAQ-JTGYGDDHSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-7(2)10-8(3)11(15-9(4)13)12(14-5)16-10/h1,7-8,10-12H,2-5H3/t7-,8+,10?,11-,12?/m0/s1.
What are the key properties of [(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate?
[(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 88673318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).