[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate

C16H20O7 — CID 155076150

IUPAC[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate
SMILESC#C[C@H]1O[C@H](COC(C)=O)[C@@H](C=C)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20O7/c1-6-12-14(8-20-9(3)17)23-13(7-2)16(22-11(5)19)15(12)21-10(4)18/h2,6,12-16H,1,8H2,3-5H3/t12-,13-,14-,15+,16-/m1/s1
InChIKeyMFRKBRHTQKTMIX-DGXTUMSLSA-N
MW324.33 g/mol
LogP0.62
Rot. Bonds5

About [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate

[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate (PubChem CID 155076150) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate
PubChem CID155076150
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate
SMILESC#C[C@H]1O[C@H](COC(C)=O)[C@@H](C=C)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20O7/c1-6-12-14(8-20-9(3)17)23-13(7-2)16(22-11(5)19)15(12)21-10(4)18/h2,6,12-16H,1,8H2,3-5H3/t12-,13-,14-,15+,16-/m1/s1
InChIKeyMFRKBRHTQKTMIX-DGXTUMSLSA-N
XLogP0.62
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate
CID 13095920
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-cyanooxan-2-yl]methyl acetate
CID 14352352
[(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate
CID 146660242
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
CID 59237831
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 7077020
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate
CID 102362931
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-10,15,20,25-tetrakis(acetyloxymethyl)-30-(prop-2-enoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate
CID 50917667
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 16739319
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate (CID 155076150) is [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate is C#C[C@H]1O[C@H](COC(C)=O)[C@@H](C=C)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate?
The InChIKey is MFRKBRHTQKTMIX-DGXTUMSLSA-N. The full InChI is InChI=1S/C16H20O7/c1-6-12-14(8-20-9(3)17)23-13(7-2)16(22-11(5)19)15(12)21-10(4)18/h2,6,12-16H,1,8H2,3-5H3/t12-,13-,14-,15+,16-/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate?
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate has a molecular weight of 324.33 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate is sourced from PubChem (CID 155076150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).