(1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid

C12H20O5 — CID 10752800

IUPAC(1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid
SMILESCC(=O)OCCC[C@@]1(O)[C@@H](C)CC[C@H]1C(=O)O
InChIInChI=1S/C12H20O5/c1-8-4-5-10(11(14)15)12(8,16)6-3-7-17-9(2)13/h8,10,16H,3-7H2,1-2H3,(H,14,15)/t8-,10-,12+/m0/s1
InChIKeySPLJWIUFUQPRSR-PTOFAABTSA-N
MW244.29 g/mol
LogP1.19
Rot. Bonds5

About (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid

(1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid (PubChem CID 10752800) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid
PubChem CID10752800
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid
SMILESCC(=O)OCCC[C@@]1(O)[C@@H](C)CC[C@H]1C(=O)O
InChIInChI=1S/C12H20O5/c1-8-4-5-10(11(14)15)12(8,16)6-3-7-17-9(2)13/h8,10,16H,3-7H2,1-2H3,(H,14,15)/t8-,10-,12+/m0/s1
InChIKeySPLJWIUFUQPRSR-PTOFAABTSA-N
XLogP1.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid (CID 10752800) is (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid is CC(=O)OCCC[C@@]1(O)[C@@H](C)CC[C@H]1C(=O)O.
What is the InChIKey of (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid?
The InChIKey is SPLJWIUFUQPRSR-PTOFAABTSA-N. The full InChI is InChI=1S/C12H20O5/c1-8-4-5-10(11(14)15)12(8,16)6-3-7-17-9(2)13/h8,10,16H,3-7H2,1-2H3,(H,14,15)/t8-,10-,12+/m0/s1.
What are the key properties of (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid?
(1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 10752800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).