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

C18H26O5 — CID 10853279

IUPAC[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
SMILESCC(=O)OC[C@@H](C)C(OCc1ccccc1)[C@@H](C)COC(C)=O
InChIInChI=1S/C18H26O5/c1-13(10-21-15(3)19)18(14(2)11-22-16(4)20)23-12-17-8-6-5-7-9-17/h5-9,13-14,18H,10-12H2,1-4H3/t13-,14+,18?
InChIKeyZCKVESMWKGDGPL-UUVAVEHKSA-N
MW322.40 g/mol
LogP2.97
Rot. Bonds9

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

[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate (PubChem CID 10853279) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate.

Molecular Properties

Compound Name[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
PubChem CID10853279
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
SMILESCC(=O)OC[C@@H](C)C(OCc1ccccc1)[C@@H](C)COC(C)=O
InChIInChI=1S/C18H26O5/c1-13(10-21-15(3)19)18(14(2)11-22-16(4)20)23-12-17-8-6-5-7-9-17/h5-9,13-14,18H,10-12H2,1-4H3/t13-,14+,18?
InChIKeyZCKVESMWKGDGPL-UUVAVEHKSA-N
XLogP2.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(5R)-5-amino-2-methoxy-3,4-bis(phenylmethoxy)hexyl] acetate
CID 126481237
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
benzyl acetate
CID 8785
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
[(2S)-2-phenylpropyl] acetate
CID 10261650
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
CID 12995255
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate?
The IUPAC name of [(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate (CID 10853279) is [(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate.
What is the SMILES notation for [(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate?
The canonical SMILES for [(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate is CC(=O)OC[C@@H](C)C(OCc1ccccc1)[C@@H](C)COC(C)=O.
What is the InChIKey of [(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate?
The InChIKey is ZCKVESMWKGDGPL-UUVAVEHKSA-N. The full InChI is InChI=1S/C18H26O5/c1-13(10-21-15(3)19)18(14(2)11-22-16(4)20)23-12-17-8-6-5-7-9-17/h5-9,13-14,18H,10-12H2,1-4H3/t13-,14+,18?.
What are the key properties of [(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate?
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate has a molecular weight of 322.40 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate is sourced from PubChem (CID 10853279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).