[(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate

C15H22O8 — CID 67541347

IUPAC[(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate
SMILESC=CCOCC1[C@]2(O)O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]12O
InChIInChI=1S/C15H22O8/c1-5-6-20-7-11-14(18)13(22-10(4)17)12(21-9(3)16)8(2)23-15(11,14)19/h5,8,11-13,18-19H,1,6-7H2,2-4H3/t8-,11?,12-,13+,14+,15-/m0/s1
InChIKeyYMAKQBVHTUBXQC-HQCPIMNHSA-N
MW330.33 g/mol
LogP-0.48
Rot. Bonds6

About [(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate

[(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate (PubChem CID 67541347) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is [(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate
PubChem CID67541347
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name[(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate
SMILESC=CCOCC1[C@]2(O)O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]12O
InChIInChI=1S/C15H22O8/c1-5-6-20-7-11-14(18)13(22-10(4)17)12(21-9(3)16)8(2)23-15(11,14)19/h5,8,11-13,18-19H,1,6-7H2,2-4H3/t8-,11?,12-,13+,14+,15-/m0/s1
InChIKeyYMAKQBVHTUBXQC-HQCPIMNHSA-N
XLogP-0.48
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate with MolForge

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Related Compounds

(1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol
CID 67541080
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(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,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate
CID 91125579
[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 58537544
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 46191840
[(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate
CID 155670778
[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate
CID 92537479
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate
CID 170387641
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate
CID 71776368
[(2S,3R,4R)-4-acetyloxy-5,5-difluoro-6-hydroxy-2-methyloxan-3-yl] acetate
CID 11482550

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate?
The IUPAC name of [(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate (CID 67541347) is [(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate.
What is the SMILES notation for [(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate?
The canonical SMILES for [(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate is C=CCOCC1[C@]2(O)O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]12O.
What is the InChIKey of [(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate?
The InChIKey is YMAKQBVHTUBXQC-HQCPIMNHSA-N. The full InChI is InChI=1S/C15H22O8/c1-5-6-20-7-11-14(18)13(22-10(4)17)12(21-9(3)16)8(2)23-15(11,14)19/h5,8,11-13,18-19H,1,6-7H2,2-4H3/t8-,11?,12-,13+,14+,15-/m0/s1.
What are the key properties of [(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate?
[(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate has a molecular weight of 330.33 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate is sourced from PubChem (CID 67541347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).