[(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate

C15H22O10 — CID 102239278

IUPAC[(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate
SMILESC=CCOC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C15H22O10/c1-5-6-21-15(19)22-7-10-11(18)12(23-8(2)16)13(24-9(3)17)14(20-4)25-10/h5,10-14,18H,1,6-7H2,2-4H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyJNUPNOJRKGVMIL-RGDJUOJXSA-N
MW362.33 g/mol
LogP-0.08
Rot. Bonds7

About [(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate

[(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate (PubChem CID 102239278) has the molecular formula C15H22O10 and a molecular weight of 362.33 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate
PubChem CID102239278
Molecular FormulaC15H22O10
Molecular Weight362.33 g/mol
Exact Mass362.12
IUPAC Name[(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate
SMILESC=CCOC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C15H22O10/c1-5-6-21-15(19)22-7-10-11(18)12(23-8(2)16)13(24-9(3)17)14(20-4)25-10/h5,10-14,18H,1,6-7H2,2-4H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyJNUPNOJRKGVMIL-RGDJUOJXSA-N
XLogP-0.08
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418
[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate
CID 6613644
[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate
CID 101247131
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102115792
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate (CID 102239278) is [(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate is C=CCOC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate?
The InChIKey is JNUPNOJRKGVMIL-RGDJUOJXSA-N. The full InChI is InChI=1S/C15H22O10/c1-5-6-21-15(19)22-7-10-11(18)12(23-8(2)16)13(24-9(3)17)14(20-4)25-10/h5,10-14,18H,1,6-7H2,2-4H3/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate?
[(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate has a molecular weight of 362.33 g/mol, XLogP of -0.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 102239278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).