ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate

C14H22O5 — CID 162416829

IUPACethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate
SMILESCCOC(=O)C12CC(=O)OC1(C(C)(C)O)CC[C@H]2C
InChIInChI=1S/C14H22O5/c1-5-18-11(16)13-8-10(15)19-14(13,12(3,4)17)7-6-9(13)2/h9,17H,5-8H2,1-4H3/t9-,13?,14?/m1/s1
InChIKeyJVOBIMFVQNSIMD-BZFQTPOWSA-N
MW270.32 g/mol
LogP1.42
Rot. Bonds3

About ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate

ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate (PubChem CID 162416829) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate
PubChem CID162416829
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate
SMILESCCOC(=O)C12CC(=O)OC1(C(C)(C)O)CC[C@H]2C
InChIInChI=1S/C14H22O5/c1-5-18-11(16)13-8-10(15)19-14(13,12(3,4)17)7-6-9(13)2/h9,17H,5-8H2,1-4H3/t9-,13?,14?/m1/s1
InChIKeyJVOBIMFVQNSIMD-BZFQTPOWSA-N
XLogP1.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate?
The IUPAC name of ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate (CID 162416829) is ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate.
What is the SMILES notation for ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate?
The canonical SMILES for ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate is CCOC(=O)C12CC(=O)OC1(C(C)(C)O)CC[C@H]2C.
What is the InChIKey of ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate?
The InChIKey is JVOBIMFVQNSIMD-BZFQTPOWSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-18-11(16)13-8-10(15)19-14(13,12(3,4)17)7-6-9(13)2/h9,17H,5-8H2,1-4H3/t9-,13?,14?/m1/s1.
What are the key properties of ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate?
ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate is sourced from PubChem (CID 162416829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).