[(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate

C25H31ClO7 — CID 86293637

IUPAC[(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate
SMILESCC(=O)O[C@@H](CO)COc1ccc(C(C)(C)c2ccc(OC[C@H](CCl)OC(C)=O)cc2)cc1
InChIInChI=1S/C25H31ClO7/c1-17(28)32-23(13-26)15-30-21-9-5-19(6-10-21)25(3,4)20-7-11-22(12-8-20)31-16-24(14-27)33-18(2)29/h5-12,23-24,27H,13-16H2,1-4H3/t23-,24-/m0/s1
InChIKeyYARVPEJQVPRDKJ-ZEQRLZLVSA-N
MW478.97 g/mol
LogP3.86
Rot. Bonds12

About [(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate

[(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate (PubChem CID 86293637) has the molecular formula C25H31ClO7 and a molecular weight of 478.97 g/mol. Its IUPAC name is [(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate
PubChem CID86293637
Molecular FormulaC25H31ClO7
Molecular Weight478.97 g/mol
Exact Mass478.18
IUPAC Name[(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate
SMILESCC(=O)O[C@@H](CO)COc1ccc(C(C)(C)c2ccc(OC[C@H](CCl)OC(C)=O)cc2)cc1
InChIInChI=1S/C25H31ClO7/c1-17(28)32-23(13-26)15-30-21-9-5-19(6-10-21)25(3,4)20-7-11-22(12-8-20)31-16-24(14-27)33-18(2)29/h5-12,23-24,27H,13-16H2,1-4H3/t23-,24-/m0/s1
InChIKeyYARVPEJQVPRDKJ-ZEQRLZLVSA-N
XLogP3.86
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 86294595
[(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 118052711
[(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate
CID 86293255
[(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 118052729
[1-[4-[2-[4-(3-chloro-2-prop-1-en-2-yloxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 118052750
[1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate
CID 155145093
[(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
CID 158724488
[(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
CID 118052753
3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59087331
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate
CID 160712350
[(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
CID 118935541
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate (CID 86293637) is [(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate is CC(=O)O[C@@H](CO)COc1ccc(C(C)(C)c2ccc(OC[C@H](CCl)OC(C)=O)cc2)cc1.
What is the InChIKey of [(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate?
The InChIKey is YARVPEJQVPRDKJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H31ClO7/c1-17(28)32-23(13-26)15-30-21-9-5-19(6-10-21)25(3,4)20-7-11-22(12-8-20)31-16-24(14-27)33-18(2)29/h5-12,23-24,27H,13-16H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of [(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate?
[(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate has a molecular weight of 478.97 g/mol, XLogP of 3.86, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate is sourced from PubChem (CID 86293637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).