(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid

C14H22O5 — CID 162225332

IUPAC(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](C(=O)O)[C@@H]1C[C@@H](C)O[C@H]2CCC[C@@H]12
InChIInChI=1S/C14H22O5/c1-8-6-10(9-4-3-5-12(9)19-8)11(14(16)17)7-13(15)18-2/h8-12H,3-7H2,1-2H3,(H,16,17)/t8-,9+,10-,11+,12+/m1/s1
InChIKeyZURHMPROZAKFDX-LVEVGFFFSA-N
MW270.32 g/mol
LogP1.84
Rot. Bonds4

About (2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid (PubChem CID 162225332) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid
PubChem CID162225332
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](C(=O)O)[C@@H]1C[C@@H](C)O[C@H]2CCC[C@@H]12
InChIInChI=1S/C14H22O5/c1-8-6-10(9-4-3-5-12(9)19-8)11(14(16)17)7-13(15)18-2/h8-12H,3-7H2,1-2H3,(H,16,17)/t8-,9+,10-,11+,12+/m1/s1
InChIKeyZURHMPROZAKFDX-LVEVGFFFSA-N
XLogP1.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid (CID 162225332) is (2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](C(=O)O)[C@@H]1C[C@@H](C)O[C@H]2CCC[C@@H]12.
What is the InChIKey of (2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid?
The InChIKey is ZURHMPROZAKFDX-LVEVGFFFSA-N. The full InChI is InChI=1S/C14H22O5/c1-8-6-10(9-4-3-5-12(9)19-8)11(14(16)17)7-13(15)18-2/h8-12H,3-7H2,1-2H3,(H,16,17)/t8-,9+,10-,11+,12+/m1/s1.
What are the key properties of (2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid has a molecular weight of 270.32 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 162225332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).