2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate

C12H20O4 — CID 10889659

IUPAC2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC[C@@](C)(O)[C@H]1C=O
InChIInChI=1S/C12H20O4/c1-8(14)16-11(2,3)9-5-6-12(4,15)10(9)7-13/h7,9-10,15H,5-6H2,1-4H3/t9-,10+,12-/m1/s1
InChIKeyWXQIBUZWCPOMQK-JFGNBEQYSA-N
MW228.29 g/mol
LogP1.30
Rot. Bonds3

About 2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate

2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate (PubChem CID 10889659) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate
PubChem CID10889659
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC[C@@](C)(O)[C@H]1C=O
InChIInChI=1S/C12H20O4/c1-8(14)16-11(2,3)9-5-6-12(4,15)10(9)7-13/h7,9-10,15H,5-6H2,1-4H3/t9-,10+,12-/m1/s1
InChIKeyWXQIBUZWCPOMQK-JFGNBEQYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate?
The IUPAC name of 2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate (CID 10889659) is 2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate.
What is the SMILES notation for 2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate?
The canonical SMILES for 2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@@H]1CC[C@@](C)(O)[C@H]1C=O.
What is the InChIKey of 2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate?
The InChIKey is WXQIBUZWCPOMQK-JFGNBEQYSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(14)16-11(2,3)9-5-6-12(4,15)10(9)7-13/h7,9-10,15H,5-6H2,1-4H3/t9-,10+,12-/m1/s1.
What are the key properties of 2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate?
2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate has a molecular weight of 228.29 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate is sourced from PubChem (CID 10889659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).