[2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate

C27H42O11 — CID 118056783

IUPAC[2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate
SMILESC=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)[C@@H]2O[C@H](CC(C)(COC(C)=O)OC(C)=O)[C@H](OCCCC)C2O)O1
InChIInChI=1S/C27H42O11/c1-7-9-13-33-24-21(14-27(6,38-18(5)30)15-34-16(3)28)37-25(22(24)32)26(35-17(4)29)23-20(31)12-11-19(36-23)10-8-2/h8,19,21-26,32H,2,7,9-15H2,1,3-6H3/t19-,21-,22?,23+,24+,25-,26-,27?/m1/s1
InChIKeyHLQNSMHLLLQYED-QRGPDVIISA-N
MW542.62 g/mol
LogP2.20
Rot. Bonds14

About [2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate

[2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate (PubChem CID 118056783) has the molecular formula C27H42O11 and a molecular weight of 542.62 g/mol. Its IUPAC name is [2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate
PubChem CID118056783
Molecular FormulaC27H42O11
Molecular Weight542.62 g/mol
Exact Mass542.27
IUPAC Name[2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate
SMILESC=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)[C@@H]2O[C@H](CC(C)(COC(C)=O)OC(C)=O)[C@H](OCCCC)C2O)O1
InChIInChI=1S/C27H42O11/c1-7-9-13-33-24-21(14-27(6,38-18(5)30)15-34-16(3)28)37-25(22(24)32)26(35-17(4)29)23-20(31)12-11-19(36-23)10-8-2/h8,19,21-26,32H,2,7,9-15H2,1,3-6H3/t19-,21-,22?,23+,24+,25-,26-,27?/m1/s1
InChIKeyHLQNSMHLLLQYED-QRGPDVIISA-N
XLogP2.20
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 52.20
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 [2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate?
The IUPAC name of [2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate (CID 118056783) is [2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate is C=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)[C@@H]2O[C@H](CC(C)(COC(C)=O)OC(C)=O)[C@H](OCCCC)C2O)O1.
What is the InChIKey of [2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate?
The InChIKey is HLQNSMHLLLQYED-QRGPDVIISA-N. The full InChI is InChI=1S/C27H42O11/c1-7-9-13-33-24-21(14-27(6,38-18(5)30)15-34-16(3)28)37-25(22(24)32)26(35-17(4)29)23-20(31)12-11-19(36-23)10-8-2/h8,19,21-26,32H,2,7,9-15H2,1,3-6H3/t19-,21-,22?,23+,24+,25-,26-,27?/m1/s1.
What are the key properties of [2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate?
[2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate has a molecular weight of 542.62 g/mol, XLogP of 2.20, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 118056783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).