[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate

C26H34O4 — CID 23850335

IUPAC[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(CC1CC2CCC1C2)OCc1ccc(COC(=O)CC2CC3CCC2C3)cc1
InChIInChI=1S/C26H34O4/c27-25(13-23-11-19-5-7-21(23)9-19)29-15-17-1-2-18(4-3-17)16-30-26(28)14-24-12-20-6-8-22(24)10-20/h1-4,19-24H,5-16H2
InChIKeyFCUCAPIKCWVPIJ-UHFFFAOYSA-N
MW410.55 g/mol
LogP5.43
Rot. Bonds8

About [4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate

[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 23850335) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is [4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID23850335
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(CC1CC2CCC1C2)OCc1ccc(COC(=O)CC2CC3CCC2C3)cc1
InChIInChI=1S/C26H34O4/c27-25(13-23-11-19-5-7-21(23)9-19)29-15-17-1-2-18(4-3-17)16-30-26(28)14-24-12-20-6-8-22(24)10-20/h1-4,19-24H,5-16H2
InChIKeyFCUCAPIKCWVPIJ-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate with MolForge

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Related Compounds

benzyl 2-[[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]acetate
CID 11920174
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11923520
(5-phenyl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937894
propyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 43389559
(4-aminopyrimidin-5-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 71913282
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932785
(3-morpholin-4-ylsulfonylphenyl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932936
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174446
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18555273
(1,3-dioxoisoindol-2-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916756
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 23850335) is [4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate is O=C(CC1CC2CCC1C2)OCc1ccc(COC(=O)CC2CC3CCC2C3)cc1.
What is the InChIKey of [4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is FCUCAPIKCWVPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c27-25(13-23-11-19-5-7-21(23)9-19)29-15-17-1-2-18(4-3-17)16-30-26(28)14-24-12-20-6-8-22(24)10-20/h1-4,19-24H,5-16H2.
What are the key properties of [4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 410.55 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 23850335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).