[(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate

C15H24O7 — CID 134882109

IUPAC[(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate
SMILESC=C(C)C[C@@H]1[C@@H](OC)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H24O7/c1-8(2)6-11-13(20-9(3)17)14(21-10(4)18)12(7-16)22-15(11)19-5/h11-16H,1,6-7H2,2-5H3/t11-,12+,13+,14+,15-/m0/s1
InChIKeyTVXIXCHHRRHEIM-JARUQAPTSA-N
MW316.35 g/mol
LogP0.80
Rot. Bonds6

About [(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate

[(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate (PubChem CID 134882109) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate
PubChem CID134882109
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name[(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate
SMILESC=C(C)C[C@@H]1[C@@H](OC)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H24O7/c1-8(2)6-11-13(20-9(3)17)14(21-10(4)18)12(7-16)22-15(11)19-5/h11-16H,1,6-7H2,2-5H3/t11-,12+,13+,14+,15-/m0/s1
InChIKeyTVXIXCHHRRHEIM-JARUQAPTSA-N
XLogP0.80
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Perilloside C
CID 73815070
[(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162868902
[(6E,10R,11S,14R,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate
CID 162905959
[(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate
CID 162994090
6-O-decanoyl-3,4-di-O-isobutyrylsucrose
CID 194717
14-Acetoxy-15-hydroxyirpexan
CID 10394820
(4S,5S,6S)-2-(hydroxymethyl)-6-[(4-prop-1-en-2-ylcyclohexyl)methoxy]oxane-3,4,5-triol
CID 76308455
(2R,3R,4R)-2-(hydroxymethyl)-6-[(4-prop-1-en-2-ylcyclohexyl)methoxy]oxane-3,4,5-triol
CID 76315664
14-Acetoxy-22,23-dihydro-15,23-dihydroxyirpexan
CID 10794834
[(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 167065970
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
CID 11824476
(2R,3R,4S,5R,6S)-2-(1-hydroxy-2-methylbut-3-enyl)-6-methoxyoxane-3,4,5-triol
CID 102266625

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate (CID 134882109) is [(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate is C=C(C)C[C@@H]1[C@@H](OC)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate?
The InChIKey is TVXIXCHHRRHEIM-JARUQAPTSA-N. The full InChI is InChI=1S/C15H24O7/c1-8(2)6-11-13(20-9(3)17)14(21-10(4)18)12(7-16)22-15(11)19-5/h11-16H,1,6-7H2,2-5H3/t11-,12+,13+,14+,15-/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate?
[(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate has a molecular weight of 316.35 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate is sourced from PubChem (CID 134882109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).