[(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate

C13H22O8 — CID 15608108

IUPAC[(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate
SMILES[2H]C(OC(C)=O)[C@H](OC)[C@@H](OC)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C13H22O8/c1-8(14)19-6-11(17-4)13(18-5)12(21-10(3)16)7-20-9(2)15/h11-13H,6-7H2,1-5H3/t11-,12-,13+/m0/s1/i6D/t6?,11-,12-,13+
InChIKeyZKFWJYOWSSHOBN-OKOZJNDVSA-N
MW307.32 g/mol
LogP0.07
Rot. Bonds9

About [(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate

[(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate (PubChem CID 15608108) has the molecular formula C13H22O8 and a molecular weight of 307.32 g/mol. Its IUPAC name is [(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate
PubChem CID15608108
Molecular FormulaC13H22O8
Molecular Weight307.32 g/mol
Exact Mass307.14
IUPAC Name[(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate
SMILES[2H]C(OC(C)=O)[C@H](OC)[C@@H](OC)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C13H22O8/c1-8(14)19-6-11(17-4)13(18-5)12(21-10(3)16)7-20-9(2)15/h11-13H,6-7H2,1-5H3/t11-,12-,13+/m0/s1/i6D/t6?,11-,12-,13+
InChIKeyZKFWJYOWSSHOBN-OKOZJNDVSA-N
XLogP0.07
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.07
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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Related Compounds

Perseitol heptaacetate
CID 539123
Sorbitol hexaacetate
CID 9802952
4,5-Diacetyloxypentyl acetate
CID 231561
[(2S,3S,4S,5S)-2,5-Diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate
CID 15608077
1,5-Anhydro-D-glucitol 2,3,4,6-Tetraacetate
CID 2728909
1,5-Anhydro-D-galactitol 2,3,4,6-tetraacetate
CID 6710916
1,5-Anhydro-d-glucitol, tetra-O-acetyl-
CID 314439
1,2,3,4,5,6-Hexa-O-acetylhexitol
CID 23613
Mannitol, 1,3,4-tri-O-methyl-, triacetate, D-
CID 22848810
1,2,5-Tri-O-acetyl-3,4,6-tri-O-methylhexitol
CID 539455
1,4,5,6-Tetra-o-acetyl-2,3-di-o-methyl-glucitol
CID 15608020
[(2R,3S)-2,3,4-triacetyloxybutyl] acetate
CID 230393

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate?
The IUPAC name of [(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate (CID 15608108) is [(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate.
What is the SMILES notation for [(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate?
The canonical SMILES for [(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate is [2H]C(OC(C)=O)[C@H](OC)[C@@H](OC)[C@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate?
The InChIKey is ZKFWJYOWSSHOBN-OKOZJNDVSA-N. The full InChI is InChI=1S/C13H22O8/c1-8(14)19-6-11(17-4)13(18-5)12(21-10(3)16)7-20-9(2)15/h11-13H,6-7H2,1-5H3/t11-,12-,13+/m0/s1/i6D/t6?,11-,12-,13+.
What are the key properties of [(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate?
[(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate has a molecular weight of 307.32 g/mol, XLogP of 0.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate is sourced from PubChem (CID 15608108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).