[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate

C20H26O9 — CID 101133703

IUPAC[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COCc1ccccc1)OC(C)=O
InChIInChI=1S/C20H26O9/c1-13(21)26-12-19(28-15(3)23)20(29-16(4)24)18(27-14(2)22)11-25-10-17-8-6-5-7-9-17/h5-9,18-20H,10-12H2,1-4H3/t18-,19+,20-/m0/s1
InChIKeyZTDMJYKSZGFNIQ-ZCNNSNEGSA-N
MW410.42 g/mol
LogP1.56
Rot. Bonds11

About [(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate

[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate (PubChem CID 101133703) has the molecular formula C20H26O9 and a molecular weight of 410.42 g/mol. Its IUPAC name is [(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
PubChem CID101133703
Molecular FormulaC20H26O9
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COCc1ccccc1)OC(C)=O
InChIInChI=1S/C20H26O9/c1-13(21)26-12-19(28-15(3)23)20(29-16(4)24)18(27-14(2)22)11-25-10-17-8-6-5-7-9-17/h5-9,18-20H,10-12H2,1-4H3/t18-,19+,20-/m0/s1
InChIKeyZTDMJYKSZGFNIQ-ZCNNSNEGSA-N
XLogP1.56
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
[(2R,3R)-4-hydroxy-1,3-bis(phenylmethoxy)hex-5-en-2-yl] acetate
CID 101392493
4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044730
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
(E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044731
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate
CID 129257693
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate
CID 154947729
[(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate
CID 14312025
[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate
CID 102437861
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate?
The IUPAC name of [(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate (CID 101133703) is [(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate.
What is the SMILES notation for [(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate?
The canonical SMILES for [(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COCc1ccccc1)OC(C)=O.
What is the InChIKey of [(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate?
The InChIKey is ZTDMJYKSZGFNIQ-ZCNNSNEGSA-N. The full InChI is InChI=1S/C20H26O9/c1-13(21)26-12-19(28-15(3)23)20(29-16(4)24)18(27-14(2)22)11-25-10-17-8-6-5-7-9-17/h5-9,18-20H,10-12H2,1-4H3/t18-,19+,20-/m0/s1.
What are the key properties of [(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate?
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate has a molecular weight of 410.42 g/mol, XLogP of 1.56, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate is sourced from PubChem (CID 101133703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).