ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate

C13H24O4 — CID 10705458

IUPACethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@](C)(O)C[C@]1(O)C(C)C
InChIInChI=1S/C13H24O4/c1-5-17-11(14)6-10-7-12(4,15)8-13(10,16)9(2)3/h9-10,15-16H,5-8H2,1-4H3/t10-,12-,13+/m1/s1
InChIKeyNKBNYXMRTSPPNG-RTXFEEFZSA-N
MW244.33 g/mol
LogP1.49
Rot. Bonds4

About ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate

ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate (PubChem CID 10705458) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate
PubChem CID10705458
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nameethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@](C)(O)C[C@]1(O)C(C)C
InChIInChI=1S/C13H24O4/c1-5-17-11(14)6-10-7-12(4,15)8-13(10,16)9(2)3/h9-10,15-16H,5-8H2,1-4H3/t10-,12-,13+/m1/s1
InChIKeyNKBNYXMRTSPPNG-RTXFEEFZSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate (CID 10705458) is ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate is CCOC(=O)C[C@@H]1C[C@@](C)(O)C[C@]1(O)C(C)C.
What is the InChIKey of ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate?
The InChIKey is NKBNYXMRTSPPNG-RTXFEEFZSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-17-11(14)6-10-7-12(4,15)8-13(10,16)9(2)3/h9-10,15-16H,5-8H2,1-4H3/t10-,12-,13+/m1/s1.
What are the key properties of ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate?
ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate has a molecular weight of 244.33 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate is sourced from PubChem (CID 10705458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).