[(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

C27H40O11 — CID 118056794

IUPAC[(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
SMILESC=CC[C@]1(C)C=CC(=O)C([C@@H](OC(C)=O)C2OC(C[C@H](COC(C)=O)OC(C)=O)C(OCCCC)[C@H]2O)O1
InChIInChI=1S/C27H40O11/c1-7-9-13-33-24-21(14-19(35-17(4)29)15-34-16(3)28)37-25(22(24)32)26(36-18(5)30)23-20(31)10-12-27(6,38-23)11-8-2/h8,10,12,19,21-26,32H,2,7,9,11,13-15H2,1,3-6H3/t19-,21?,22-,23?,24?,25?,26-,27-/m1/s1
InChIKeyHEFXJBXTAWRJNP-JGINIPJHSA-N
MW540.61 g/mol
LogP1.98
Rot. Bonds14

About [(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

[(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 (PubChem CID 118056794) has the molecular formula C27H40O11 and a molecular weight of 540.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118056794
Molecular FormulaC27H40O11
Molecular Weight540.61 g/mol
Exact Mass540.26
IUPAC Name[(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
SMILESC=CC[C@]1(C)C=CC(=O)C([C@@H](OC(C)=O)C2OC(C[C@H](COC(C)=O)OC(C)=O)C(OCCCC)[C@H]2O)O1
InChIInChI=1S/C27H40O11/c1-7-9-13-33-24-21(14-19(35-17(4)29)15-34-16(3)28)37-25(22(24)32)26(36-18(5)30)23-20(31)10-12-27(6,38-23)11-8-2/h8,10,12,19,21-26,32H,2,7,9,11,13-15H2,1,3-6H3/t19-,21?,22-,23?,24?,25?,26-,27-/m1/s1
InChIKeyHEFXJBXTAWRJNP-JGINIPJHSA-N
XLogP1.98
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC[C@]1(C)C=CC(=O)C([C@@H](OC(C)=O)C2OC(C[C@H](COC(C)=O)OC(C)=O)C(OCCCC)[C@H]2O)O1.
What is the InChIKey of [(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?
The InChIKey is HEFXJBXTAWRJNP-JGINIPJHSA-N. The full InChI is InChI=1S/C27H40O11/c1-7-9-13-33-24-21(14-19(35-17(4)29)15-34-16(3)28)37-25(22(24)32)26(36-18(5)30)23-20(31)10-12-27(6,38-23)11-8-2/h8,10,12,19,21-26,32H,2,7,9,11,13-15H2,1,3-6H3/t19-,21?,22-,23?,24?,25?,26-,27-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 540.61 g/mol, XLogP of 1.98, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118056794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).