[(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate

C25H31ClO7 — CID 86293255

IUPAC[(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate
SMILESCC(=O)OC[C@H](COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CCl)cc2)cc1)OC(C)=O
InChIInChI=1S/C25H31ClO7/c1-17(27)30-15-24(33-18(2)28)16-32-23-11-7-20(8-12-23)25(3,4)19-5-9-22(10-6-19)31-14-21(29)13-26/h5-12,21,24,29H,13-16H2,1-4H3/t21-,24+/m0/s1
InChIKeyCLJWBGBUDDUCLZ-XUZZJYLKSA-N
MW478.97 g/mol
LogP3.86
Rot. Bonds12

About [(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate

[(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate (PubChem CID 86293255) has the molecular formula C25H31ClO7 and a molecular weight of 478.97 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate
PubChem CID86293255
Molecular FormulaC25H31ClO7
Molecular Weight478.97 g/mol
Exact Mass478.18
IUPAC Name[(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate
SMILESCC(=O)OC[C@H](COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CCl)cc2)cc1)OC(C)=O
InChIInChI=1S/C25H31ClO7/c1-17(27)30-15-24(33-18(2)28)16-32-23-11-7-20(8-12-23)25(3,4)19-5-9-22(10-6-19)31-14-21(29)13-26/h5-12,21,24,29H,13-16H2,1-4H3/t21-,24+/m0/s1
InChIKeyCLJWBGBUDDUCLZ-XUZZJYLKSA-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
[(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate
CID 86293637
[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
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
[3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70177554
[(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 118052711
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2,2-difluoropropan-1-ol
CID 89406986
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate (CID 86293255) is [(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate is CC(=O)OC[C@H](COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CCl)cc2)cc1)OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate?
The InChIKey is CLJWBGBUDDUCLZ-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H31ClO7/c1-17(27)30-15-24(33-18(2)28)16-32-23-11-7-20(8-12-23)25(3,4)19-5-9-22(10-6-19)31-14-21(29)13-26/h5-12,21,24,29H,13-16H2,1-4H3/t21-,24+/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate?
[(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 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)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate is sourced from PubChem (CID 86293255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).