(3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid

C14H22O5 — CID 162088228

IUPAC(3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H]2OCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H22O5/c1-13(2,3)19-11(15)7-9-6-10-14(8-9,12(16)17)4-5-18-10/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10+,14+/m0/s1
InChIKeyZDGGUNLIDOLNTE-IMSIIYSGSA-N
MW270.32 g/mol
LogP1.99
Rot. Bonds3

About (3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid

(3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid (PubChem CID 162088228) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid
PubChem CID162088228
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H]2OCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H22O5/c1-13(2,3)19-11(15)7-9-6-10-14(8-9,12(16)17)4-5-18-10/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10+,14+/m0/s1
InChIKeyZDGGUNLIDOLNTE-IMSIIYSGSA-N
XLogP1.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid?
The IUPAC name of (3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid (CID 162088228) is (3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid.
What is the SMILES notation for (3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid?
The canonical SMILES for (3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid is CC(C)(C)OC(=O)C[C@@H]1C[C@H]2OCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid?
The InChIKey is ZDGGUNLIDOLNTE-IMSIIYSGSA-N. The full InChI is InChI=1S/C14H22O5/c1-13(2,3)19-11(15)7-9-6-10-14(8-9,12(16)17)4-5-18-10/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10+,14+/m0/s1.
What are the key properties of (3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid?
(3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid has a molecular weight of 270.32 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aR)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylic acid is sourced from PubChem (CID 162088228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).