[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

C24H34O12 — CID 102415725

IUPAC[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H34O12/c1-8-24(7,30)11-9-10-13(2)22(29)36-23-21(34-17(6)28)20(33-16(5)27)19(32-15(4)26)18(35-23)12-31-14(3)25/h8,10,18-21,23,30H,1,9,11-12H2,2-7H3/b13-10+/t18-,19-,20+,21-,23+,24?/m1/s1
InChIKeyBPXQQDYAXCKADS-AKIDSHOYSA-N
MW514.52 g/mol
LogP1.28
Rot. Bonds11

About [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (PubChem CID 102415725) has the molecular formula C24H34O12 and a molecular weight of 514.52 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
PubChem CID102415725
Molecular FormulaC24H34O12
Molecular Weight514.52 g/mol
Exact Mass514.21
IUPAC Name[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H34O12/c1-8-24(7,30)11-9-10-13(2)22(29)36-23-21(34-17(6)28)20(33-16(5)27)19(32-15(4)26)18(35-23)12-31-14(3)25/h8,10,18-21,23,30H,1,9,11-12H2,2-7H3/b13-10+/t18-,19-,20+,21-,23+,24?/m1/s1
InChIKeyBPXQQDYAXCKADS-AKIDSHOYSA-N
XLogP1.28
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate
CID 163188886
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate
CID 162866311
[(3S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 122548443
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 7430079
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 7077020

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (CID 102415725) is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The InChIKey is BPXQQDYAXCKADS-AKIDSHOYSA-N. The full InChI is InChI=1S/C24H34O12/c1-8-24(7,30)11-9-10-13(2)22(29)36-23-21(34-17(6)28)20(33-16(5)27)19(32-15(4)26)18(35-23)12-31-14(3)25/h8,10,18-21,23,30H,1,9,11-12H2,2-7H3/b13-10+/t18-,19-,20+,21-,23+,24?/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate has a molecular weight of 514.52 g/mol, XLogP of 1.28, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is sourced from PubChem (CID 102415725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).