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

C24H36O11 — CID 638342

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate
SMILESC=C[C@](C)(O)CC/C=C(\C)CO[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/C24H36O11/c1-8-24(7,29)11-9-10-14(2)12-31-23-22(34-18(6)28)21(33-17(5)27)20(32-16(4)26)19(35-23)13-30-15(3)25/h8,10,19-23,29H,1,9,11-13H2,2-7H3/b14-10+/t19-,20+,21+,22-,23+,24+/m1/s1
InChIKeyDYBLOTHNULGHDA-GFWIBQNCSA-N
MW500.54 g/mol
LogP1.75
Rot. Bonds12

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate (PubChem CID 638342) has the molecular formula C24H36O11 and a molecular weight of 500.54 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate
PubChem CID638342
Molecular FormulaC24H36O11
Molecular Weight500.54 g/mol
Exact Mass500.23
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate
SMILESC=C[C@](C)(O)CC/C=C(\C)CO[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/C24H36O11/c1-8-24(7,29)11-9-10-14(2)12-31-23-22(34-18(6)28)21(33-17(5)27)20(32-16(4)26)19(35-23)13-30-15(3)25/h8,10,19-23,29H,1,9,11-13H2,2-7H3/b14-10+/t19-,20+,21+,22-,23+,24+/m1/s1
InChIKeyDYBLOTHNULGHDA-GFWIBQNCSA-N
XLogP1.75
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 51.75
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 [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate (CID 638342) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate is C=C[C@](C)(O)CC/C=C(\C)CO[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 [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate?
The InChIKey is DYBLOTHNULGHDA-GFWIBQNCSA-N. The full InChI is InChI=1S/C24H36O11/c1-8-24(7,29)11-9-10-14(2)12-31-23-22(34-18(6)28)21(33-17(5)27)20(32-16(4)26)19(35-23)13-30-15(3)25/h8,10,19-23,29H,1,9,11-13H2,2-7H3/b14-10+/t19-,20+,21+,22-,23+,24+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate has a molecular weight of 500.54 g/mol, XLogP of 1.75, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 638342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).