methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate

C13H22O5 — CID 10801189

IUPACmethyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C)[C@]1(O)CCCOC(C)=O
InChIInChI=1S/C13H22O5/c1-9-5-6-11(12(15)17-3)13(9,16)7-4-8-18-10(2)14/h9,11,16H,4-8H2,1-3H3/t9-,11-,13+/m0/s1
InChIKeyMDBFKQLBSDEDPU-XHVZSJERSA-N
MW258.31 g/mol
LogP1.28
Rot. Bonds5

About methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate

methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate (PubChem CID 10801189) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate
PubChem CID10801189
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namemethyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C)[C@]1(O)CCCOC(C)=O
InChIInChI=1S/C13H22O5/c1-9-5-6-11(12(15)17-3)13(9,16)7-4-8-18-10(2)14/h9,11,16H,4-8H2,1-3H3/t9-,11-,13+/m0/s1
InChIKeyMDBFKQLBSDEDPU-XHVZSJERSA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate (CID 10801189) is methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate is COC(=O)[C@@H]1CC[C@H](C)[C@]1(O)CCCOC(C)=O.
What is the InChIKey of methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate?
The InChIKey is MDBFKQLBSDEDPU-XHVZSJERSA-N. The full InChI is InChI=1S/C13H22O5/c1-9-5-6-11(12(15)17-3)13(9,16)7-4-8-18-10(2)14/h9,11,16H,4-8H2,1-3H3/t9-,11-,13+/m0/s1.
What are the key properties of methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate?
methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate has a molecular weight of 258.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 10801189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).