[(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate

C31H38O11 — CID 166933060

IUPAC[(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate
SMILESC=CC[C@]1(C)C=CC(=O)C([C@@H](OC(C)=O)C2OC(C[C@@](C)(COC(C)=O)OC(C)=O)C(OCc3ccccc3)C2=O)O1
InChIInChI=1S/C31H38O11/c1-7-14-30(5)15-13-23(35)26(42-30)29(39-20(3)33)28-25(36)27(37-17-22-11-9-8-10-12-22)24(40-28)16-31(6,41-21(4)34)18-38-19(2)32/h7-13,15,24,26-29H,1,14,16-18H2,2-6H3/t24?,26?,27?,28?,29-,30-,31+/m1/s1
InChIKeyKJRFZNIEOCGZKO-FZRCRMBISA-N
MW586.63 g/mol
LogP2.97
Rot. Bonds13

About [(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate

[(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate (PubChem CID 166933060) has the molecular formula C31H38O11 and a molecular weight of 586.63 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate
PubChem CID166933060
Molecular FormulaC31H38O11
Molecular Weight586.63 g/mol
Exact Mass586.24
IUPAC Name[(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate
SMILESC=CC[C@]1(C)C=CC(=O)C([C@@H](OC(C)=O)C2OC(C[C@@](C)(COC(C)=O)OC(C)=O)C(OCc3ccccc3)C2=O)O1
InChIInChI=1S/C31H38O11/c1-7-14-30(5)15-13-23(35)26(42-30)29(39-20(3)33)28-25(36)27(37-17-22-11-9-8-10-12-22)24(40-28)16-31(6,41-21(4)34)18-38-19(2)32/h7-13,15,24,26-29H,1,14,16-18H2,2-6H3/t24?,26?,27?,28?,29-,30-,31+/m1/s1
InChIKeyKJRFZNIEOCGZKO-FZRCRMBISA-N
XLogP2.97
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

[2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate
CID 154994060
[(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate
CID 146409059
[(2R)-2-acetyloxy-3-[(4R)-5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]propyl] acetate
CID 118056794
[(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane
CID 161249652
[(R)-[(2R,4S,5R)-4-butoxy-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-oxooxolan-2-yl]-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]methyl] acetate
CID 162773774
[(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate
CID 135242519
[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate
CID 67419382
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate
CID 23656418
[(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate
CID 11103700
methyl (2S)-2-hydroxy-2-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 146028647
methyl (2S)-2-hydroxy-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 59531307
methyl (2S)-2-hydroxy-2-[(2S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 91158984

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate (CID 166933060) is [(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate is C=CC[C@]1(C)C=CC(=O)C([C@@H](OC(C)=O)C2OC(C[C@@](C)(COC(C)=O)OC(C)=O)C(OCc3ccccc3)C2=O)O1.
What is the InChIKey of [(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate?
The InChIKey is KJRFZNIEOCGZKO-FZRCRMBISA-N. The full InChI is InChI=1S/C31H38O11/c1-7-14-30(5)15-13-23(35)26(42-30)29(39-20(3)33)28-25(36)27(37-17-22-11-9-8-10-12-22)24(40-28)16-31(6,41-21(4)34)18-38-19(2)32/h7-13,15,24,26-29H,1,14,16-18H2,2-6H3/t24?,26?,27?,28?,29-,30-,31+/m1/s1.
What are the key properties of [(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate?
[(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate has a molecular weight of 586.63 g/mol, XLogP of 2.97, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(6R)-6-methyl-3-oxo-6-prop-2-enylpyran-2-yl]methyl]-4-oxo-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 166933060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).