[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate

C19H30O9 — CID 68804807

IUPAC[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate
SMILESCCCCC[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H30O9/c1-6-7-8-9-15-17(25-12(3)21)18(26-13(4)22)16(10-24-11(2)20)28-19(15)27-14(5)23/h15-19H,6-10H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1
InChIKeyFZVOWJVJPOXBGU-FVVUREQNSA-N
MW402.44 g/mol
LogP1.90
Rot. Bonds9

About [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate (PubChem CID 68804807) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate
PubChem CID68804807
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate
SMILESCCCCC[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H30O9/c1-6-7-8-9-15-17(25-12(3)21)18(26-13(4)22)16(10-24-11(2)20)28-19(15)27-14(5)23/h15-19H,6-10H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1
InChIKeyFZVOWJVJPOXBGU-FVVUREQNSA-N
XLogP1.90
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate (CID 68804807) is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate is CCCCC[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate?
The InChIKey is FZVOWJVJPOXBGU-FVVUREQNSA-N. The full InChI is InChI=1S/C19H30O9/c1-6-7-8-9-15-17(25-12(3)21)18(26-13(4)22)16(10-24-11(2)20)28-19(15)27-14(5)23/h15-19H,6-10H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate has a molecular weight of 402.44 g/mol, XLogP of 1.90, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate is sourced from PubChem (CID 68804807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).