[(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate

C14H24O8 — CID 15608077

IUPAC[(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate
SMILES[2H]C(OC(C)=O)[C@H](OC(C)=O)[C@H](OC)[C@@H](OC)[C@H](C)OC(C)=O
InChIInChI=1S/C14H24O8/c1-8(21-10(3)16)13(18-5)14(19-6)12(22-11(4)17)7-20-9(2)15/h8,12-14H,7H2,1-6H3/t8-,12-,13-,14-/m0/s1/i7D/t7?,8-,12-,13-,14-
InChIKeyQMLMVXJUHILWSZ-DKKHZOHASA-N
MW321.34 g/mol
LogP0.46
Rot. Bonds9

About [(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate

[(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate (PubChem CID 15608077) has the molecular formula C14H24O8 and a molecular weight of 321.34 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate
PubChem CID15608077
Molecular FormulaC14H24O8
Molecular Weight321.34 g/mol
Exact Mass321.15
IUPAC Name[(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate
SMILES[2H]C(OC(C)=O)[C@H](OC(C)=O)[C@H](OC)[C@@H](OC)[C@H](C)OC(C)=O
InChIInChI=1S/C14H24O8/c1-8(21-10(3)16)13(18-5)14(19-6)12(22-11(4)17)7-20-9(2)15/h8,12-14H,7H2,1-6H3/t8-,12-,13-,14-/m0/s1/i7D/t7?,8-,12-,13-,14-
InChIKeyQMLMVXJUHILWSZ-DKKHZOHASA-N
XLogP0.46
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate?
The IUPAC name of [(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate (CID 15608077) is [(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate?
The canonical SMILES for [(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate is [2H]C(OC(C)=O)[C@H](OC(C)=O)[C@H](OC)[C@@H](OC)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate?
The InChIKey is QMLMVXJUHILWSZ-DKKHZOHASA-N. The full InChI is InChI=1S/C14H24O8/c1-8(21-10(3)16)13(18-5)14(19-6)12(22-11(4)17)7-20-9(2)15/h8,12-14H,7H2,1-6H3/t8-,12-,13-,14-/m0/s1/i7D/t7?,8-,12-,13-,14-.
What are the key properties of [(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate?
[(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate has a molecular weight of 321.34 g/mol, XLogP of 0.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-2,5-diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate is sourced from PubChem (CID 15608077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).