methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate

C25H38O4 — CID 59465601

IUPACmethyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC(O)Cc1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)OC)cc1
InChIInChI=1S/C25H38O4/c1-3-4-9-21(26)18-19-12-14-20(15-13-19)22-16-17-24(27)23(22)10-7-5-6-8-11-25(28)29-2/h12-15,21-23,26H,3-11,16-18H2,1-2H3/t21?,22-,23-/m1/s1
InChIKeyYPBWBYYYMUJPHT-XMCWYHTOSA-N
MW402.58 g/mol
LogP5.36
Rot. Bonds13

About methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate (PubChem CID 59465601) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate
PubChem CID59465601
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Namemethyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC(O)Cc1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)OC)cc1
InChIInChI=1S/C25H38O4/c1-3-4-9-21(26)18-19-12-14-20(15-13-19)22-16-17-24(27)23(22)10-7-5-6-8-11-25(28)29-2/h12-15,21-23,26H,3-11,16-18H2,1-2H3/t21?,22-,23-/m1/s1
InChIKeyYPBWBYYYMUJPHT-XMCWYHTOSA-N
XLogP5.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate (CID 59465601) is methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate is CCCCC(O)Cc1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)OC)cc1.
What is the InChIKey of methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is YPBWBYYYMUJPHT-XMCWYHTOSA-N. The full InChI is InChI=1S/C25H38O4/c1-3-4-9-21(26)18-19-12-14-20(15-13-19)22-16-17-24(27)23(22)10-7-5-6-8-11-25(28)29-2/h12-15,21-23,26H,3-11,16-18H2,1-2H3/t21?,22-,23-/m1/s1.
What are the key properties of methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 402.58 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 59465601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).