2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate

C21H30O6 — CID 163882246

IUPAC2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate
SMILESCCOC(=O)OC(C)(C)OC(=O)[C@@H](C)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C21H30O6/c1-5-25-20(24)27-21(3,4)26-19(23)14(2)16-11-9-15(10-12-16)13-17-7-6-8-18(17)22/h9-12,14,17-18,22H,5-8,13H2,1-4H3/t14-,17+,18-/m0/s1
InChIKeyPUGHLFWSIXNXPB-QGTPRVQTSA-N
MW378.47 g/mol
LogP3.95
Rot. Bonds7

About 2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate

2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate (PubChem CID 163882246) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate.

Molecular Properties

Compound Name2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate
PubChem CID163882246
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate
SMILESCCOC(=O)OC(C)(C)OC(=O)[C@@H](C)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C21H30O6/c1-5-25-20(24)27-21(3,4)26-19(23)14(2)16-11-9-15(10-12-16)13-17-7-6-8-18(17)22/h9-12,14,17-18,22H,5-8,13H2,1-4H3/t14-,17+,18-/m0/s1
InChIKeyPUGHLFWSIXNXPB-QGTPRVQTSA-N
XLogP3.95
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate?
The IUPAC name of 2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate (CID 163882246) is 2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate.
What is the SMILES notation for 2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate?
The canonical SMILES for 2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate is CCOC(=O)OC(C)(C)OC(=O)[C@@H](C)c1ccc(C[C@H]2CCC[C@@H]2O)cc1.
What is the InChIKey of 2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate?
The InChIKey is PUGHLFWSIXNXPB-QGTPRVQTSA-N. The full InChI is InChI=1S/C21H30O6/c1-5-25-20(24)27-21(3,4)26-19(23)14(2)16-11-9-15(10-12-16)13-17-7-6-8-18(17)22/h9-12,14,17-18,22H,5-8,13H2,1-4H3/t14-,17+,18-/m0/s1.
What are the key properties of 2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate?
2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate has a molecular weight of 378.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyloxypropan-2-yl (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoate is sourced from PubChem (CID 163882246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).