[(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate

C18H26O11 — CID 154708330

IUPAC[(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate
SMILESC=C[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C18H26O11/c1-7-14(24)16(27-11(4)21)18(29-13(6)23)17(28-12(5)22)15(26-10(3)20)8-25-9(2)19/h7,14-18,24H,1,8H2,2-6H3/t14-,15-,16-,17-,18+/m1/s1
InChIKeyVSYSABKTGIWYQN-ZKXLYKBJSA-N
MW418.40 g/mol
LogP-0.18
Rot. Bonds11

About [(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate

[(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate (PubChem CID 154708330) has the molecular formula C18H26O11 and a molecular weight of 418.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate
PubChem CID154708330
Molecular FormulaC18H26O11
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Name[(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate
SMILESC=C[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C18H26O11/c1-7-14(24)16(27-11(4)21)18(29-13(6)23)17(28-12(5)22)15(26-10(3)20)8-25-9(2)19/h7,14-18,24H,1,8H2,2-6H3/t14-,15-,16-,17-,18+/m1/s1
InChIKeyVSYSABKTGIWYQN-ZKXLYKBJSA-N
XLogP-0.18
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 5-0.18
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)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate (CID 154708330) is [(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate is C=C[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate?
The InChIKey is VSYSABKTGIWYQN-ZKXLYKBJSA-N. The full InChI is InChI=1S/C18H26O11/c1-7-14(24)16(27-11(4)21)18(29-13(6)23)17(28-12(5)22)15(26-10(3)20)8-25-9(2)19/h7,14-18,24H,1,8H2,2-6H3/t14-,15-,16-,17-,18+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate?
[(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate has a molecular weight of 418.40 g/mol, XLogP of -0.18, 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)-2,3,4,5-tetraacetyloxy-6-hydroxyoct-7-enyl] acetate is sourced from PubChem (CID 154708330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).