cyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate

C26H38O5 — CID 164936777

IUPACcyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate
SMILESC[C@H](C(=O)CC(C)(C)OC(=O)OC1CCCCC1)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C26H38O5/c1-18(20-14-12-19(13-15-20)16-21-8-7-11-23(21)27)24(28)17-26(2,3)31-25(29)30-22-9-5-4-6-10-22/h12-15,18,21-23,27H,4-11,16-17H2,1-3H3/t18-,21+,23-/m0/s1
InChIKeyGFSIMHLBOLEVOL-ZEYPLWLESA-N
MW430.59 g/mol
LogP5.72
Rot. Bonds8

About cyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate

cyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate (PubChem CID 164936777) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is cyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate.

Molecular Properties

Compound Namecyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate
PubChem CID164936777
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Namecyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate
SMILESC[C@H](C(=O)CC(C)(C)OC(=O)OC1CCCCC1)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C26H38O5/c1-18(20-14-12-19(13-15-20)16-21-8-7-11-23(21)27)24(28)17-26(2,3)31-25(29)30-22-9-5-4-6-10-22/h12-15,18,21-23,27H,4-11,16-17H2,1-3H3/t18-,21+,23-/m0/s1
InChIKeyGFSIMHLBOLEVOL-ZEYPLWLESA-N
XLogP5.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
CID 10037656
2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
CID 13148395
(3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one
CID 167002857
2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate
CID 163882246
2-acetyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate;1-acetyloxypropyl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate;1-(2-cyclohexylacetyl)oxyethyl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate;1-(2-cyclohexylacetyl)oxypropyl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate;1-propanoyloxyethyl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate;2-propanoyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate;1-propanoyloxypropyl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate
CID 167563900
2-[(4-ethoxyphenyl)methyl]cyclohexan-1-ol
CID 82185878
2-[4-(cyclobutyloxymethyl)phenyl]propanoic acid
CID 105344947
(5,6-dibenzylcyclopentadecyl) propanoate
CID 175150185
2-[(4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 13024939
4-[(2-hydroxycyclohexyl)methyl]phenol
CID 54410536
tert-butyl (4-cyclohexyloxycarbonyloxycyclohexyl) carbonate
CID 23066168
2-chloropropan-2-yl cyclohexyl carbonate
CID 163283556

Frequently Asked Questions

What is the IUPAC name of cyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate?
The IUPAC name of cyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate (CID 164936777) is cyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate.
What is the SMILES notation for cyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate?
The canonical SMILES for cyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate is C[C@H](C(=O)CC(C)(C)OC(=O)OC1CCCCC1)c1ccc(C[C@H]2CCC[C@@H]2O)cc1.
What is the InChIKey of cyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate?
The InChIKey is GFSIMHLBOLEVOL-ZEYPLWLESA-N. The full InChI is InChI=1S/C26H38O5/c1-18(20-14-12-19(13-15-20)16-21-8-7-11-23(21)27)24(28)17-26(2,3)31-25(29)30-22-9-5-4-6-10-22/h12-15,18,21-23,27H,4-11,16-17H2,1-3H3/t18-,21+,23-/m0/s1.
What are the key properties of cyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate?
cyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate has a molecular weight of 430.59 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl [(5S)-5-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]-2-methyl-4-oxohexan-2-yl] carbonate is sourced from PubChem (CID 164936777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).