benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate

C25H26O5 — CID 146028549

IUPACbenzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate
SMILESO=C(CC1=C[C@@H](OC2CCCCO2)CC1=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O5/c26-22-17-21(29-24-13-7-8-14-28-24)15-20(22)16-23(27)30-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,15,21,24-25H,7-8,13-14,16-17H2/t21-,24?/m1/s1
InChIKeyKWCXLBBTCAUKNV-CILPGNKCSA-N
MW406.48 g/mol
LogP4.52
Rot. Bonds7

About benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate

benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate (PubChem CID 146028549) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate.

Molecular Properties

Compound Namebenzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate
PubChem CID146028549
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Namebenzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate
SMILESO=C(CC1=C[C@@H](OC2CCCCO2)CC1=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O5/c26-22-17-21(29-24-13-7-8-14-28-24)15-20(22)16-23(27)30-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,15,21,24-25H,7-8,13-14,16-17H2/t21-,24?/m1/s1
InChIKeyKWCXLBBTCAUKNV-CILPGNKCSA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate?
The IUPAC name of benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate (CID 146028549) is benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate.
What is the SMILES notation for benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate?
The canonical SMILES for benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate is O=C(CC1=C[C@@H](OC2CCCCO2)CC1=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate?
The InChIKey is KWCXLBBTCAUKNV-CILPGNKCSA-N. The full InChI is InChI=1S/C25H26O5/c26-22-17-21(29-24-13-7-8-14-28-24)15-20(22)16-23(27)30-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,15,21,24-25H,7-8,13-14,16-17H2/t21-,24?/m1/s1.
What are the key properties of benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate?
benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate has a molecular weight of 406.48 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate is sourced from PubChem (CID 146028549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).