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

C25H37NO11 — CID 101359390

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)OC/C=C(\C)CCC=C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H37NO11/c1-14(2)9-8-10-15(3)11-12-32-25(31)26-24-23(36-19(7)30)22(35-18(6)29)21(34-17(5)28)20(37-24)13-33-16(4)27/h9,11,20-24H,8,10,12-13H2,1-7H3,(H,26,31)/b15-11+/t20-,21-,22+,23-,24-/m1/s1
InChIKeyDNCONKHTJZQTCJ-KGDQROSGSA-N
MW527.57 g/mol
LogP2.49
Rot. Bonds11

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate (PubChem CID 101359390) has the molecular formula C25H37NO11 and a molecular weight of 527.57 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate
PubChem CID101359390
Molecular FormulaC25H37NO11
Molecular Weight527.57 g/mol
Exact Mass527.24
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)OC/C=C(\C)CCC=C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H37NO11/c1-14(2)9-8-10-15(3)11-12-32-25(31)26-24-23(36-19(7)30)22(35-18(6)29)21(34-17(5)28)20(37-24)13-33-16(4)27/h9,11,20-24H,8,10,12-13H2,1-7H3,(H,26,31)/b15-11+/t20-,21-,22+,23-,24-/m1/s1
InChIKeyDNCONKHTJZQTCJ-KGDQROSGSA-N
XLogP2.49
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 52.49
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,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate (CID 101359390) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=O)OC/C=C(\C)CCC=C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate?
The InChIKey is DNCONKHTJZQTCJ-KGDQROSGSA-N. The full InChI is InChI=1S/C25H37NO11/c1-14(2)9-8-10-15(3)11-12-32-25(31)26-24-23(36-19(7)30)22(35-18(6)29)21(34-17(5)28)20(37-24)13-33-16(4)27/h9,11,20-24H,8,10,12-13H2,1-7H3,(H,26,31)/b15-11+/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate has a molecular weight of 527.57 g/mol, XLogP of 2.49, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101359390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).