[(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

C30H40O11 — CID 146409059

IUPAC[(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
SMILESC=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)C2OC(C[C@@](C)(COC(C)=O)OC(C)=O)C(OCc3ccccc3)C2O)O1
InChIInChI=1S/C30H40O11/c1-6-10-22-13-14-23(34)26(39-22)29(38-19(3)32)28-25(35)27(36-16-21-11-8-7-9-12-21)24(40-28)15-30(5,41-20(4)33)17-37-18(2)31/h6-9,11-12,22,24-29,35H,1,10,13-17H2,2-5H3/t22-,24?,25?,26+,27?,28?,29-,30+/m1/s1
InChIKeyWAXXTJQWMJFBCV-LECZMDKHSA-N
MW576.64 g/mol
LogP2.60
Rot. Bonds13

About [(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

[(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 (PubChem CID 146409059) has the molecular formula C30H40O11 and a molecular weight of 576.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146409059
Molecular FormulaC30H40O11
Molecular Weight576.64 g/mol
Exact Mass576.26
IUPAC Name[(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
SMILESC=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)C2OC(C[C@@](C)(COC(C)=O)OC(C)=O)C(OCc3ccccc3)C2O)O1
InChIInChI=1S/C30H40O11/c1-6-10-22-13-14-23(34)26(39-22)29(38-19(3)32)28-25(35)27(36-16-21-11-8-7-9-12-21)24(40-28)15-30(5,41-20(4)33)17-37-18(2)31/h6-9,11-12,22,24-29,35H,1,10,13-17H2,2-5H3/t22-,24?,25?,26+,27?,28?,29-,30+/m1/s1
InChIKeyWAXXTJQWMJFBCV-LECZMDKHSA-N
XLogP2.60
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 52.60
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)C2OC(C[C@@](C)(COC(C)=O)OC(C)=O)C(OCc3ccccc3)C2O)O1.
What is the InChIKey of [(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?
The InChIKey is WAXXTJQWMJFBCV-LECZMDKHSA-N. The full InChI is InChI=1S/C30H40O11/c1-6-10-22-13-14-23(34)26(39-22)29(38-19(3)32)28-25(35)27(36-16-21-11-8-7-9-12-21)24(40-28)15-30(5,41-20(4)33)17-37-18(2)31/h6-9,11-12,22,24-29,35H,1,10,13-17H2,2-5H3/t22-,24?,25?,26+,27?,28?,29-,30+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 576.64 g/mol, XLogP of 2.60, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146409059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).