2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone

C24H30O6 — CID 160718858

IUPAC2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone
SMILESCOc1ccc(COCCOc2ccc(C(=O)C[C@@H]3CCC[C@H]3O)cc2OC)cc1
InChIInChI=1S/C24H30O6/c1-27-20-9-6-17(7-10-20)16-29-12-13-30-23-11-8-19(15-24(23)28-2)22(26)14-18-4-3-5-21(18)25/h6-11,15,18,21,25H,3-5,12-14,16H2,1-2H3/t18-,21+/m0/s1
InChIKeyCIHMPOVMGHGYPY-GHTZIAJQSA-N
MW414.50 g/mol
LogP4.03
Rot. Bonds11

About 2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone

2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone (PubChem CID 160718858) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone
PubChem CID160718858
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone
SMILESCOc1ccc(COCCOc2ccc(C(=O)C[C@@H]3CCC[C@H]3O)cc2OC)cc1
InChIInChI=1S/C24H30O6/c1-27-20-9-6-17(7-10-20)16-29-12-13-30-23-11-8-19(15-24(23)28-2)22(26)14-18-4-3-5-21(18)25/h6-11,15,18,21,25H,3-5,12-14,16H2,1-2H3/t18-,21+/m0/s1
InChIKeyCIHMPOVMGHGYPY-GHTZIAJQSA-N
XLogP4.03
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone?
The IUPAC name of 2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone (CID 160718858) is 2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone.
What is the SMILES notation for 2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone?
The canonical SMILES for 2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone is COc1ccc(COCCOc2ccc(C(=O)C[C@@H]3CCC[C@H]3O)cc2OC)cc1.
What is the InChIKey of 2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone?
The InChIKey is CIHMPOVMGHGYPY-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H30O6/c1-27-20-9-6-17(7-10-20)16-29-12-13-30-23-11-8-19(15-24(23)28-2)22(26)14-18-4-3-5-21(18)25/h6-11,15,18,21,25H,3-5,12-14,16H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of 2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone?
2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone has a molecular weight of 414.50 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-hydroxycyclopentyl]-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]ethanone is sourced from PubChem (CID 160718858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).