methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate

C12H20O6 — CID 163009218

IUPACmethyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)[C@@H](O)C[C@@H]1[C@@H](CO)C(=O)OC
InChIInChI=1S/C12H20O6/c1-6-9(14)4-7(10(6)12(16)18-3)8(5-13)11(15)17-2/h6-10,13-14H,4-5H2,1-3H3/t6-,7+,8+,9-,10-/m0/s1
InChIKeyMSNUOOXDHGKSBW-MBXMOIHESA-N
MW260.29 g/mol
LogP-0.43
Rot. Bonds4

About methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate

methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate (PubChem CID 163009218) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate
PubChem CID163009218
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namemethyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)[C@@H](O)C[C@@H]1[C@@H](CO)C(=O)OC
InChIInChI=1S/C12H20O6/c1-6-9(14)4-7(10(6)12(16)18-3)8(5-13)11(15)17-2/h6-10,13-14H,4-5H2,1-3H3/t6-,7+,8+,9-,10-/m0/s1
InChIKeyMSNUOOXDHGKSBW-MBXMOIHESA-N
XLogP-0.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate (CID 163009218) is methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate is COC(=O)[C@H]1[C@@H](C)[C@@H](O)C[C@@H]1[C@@H](CO)C(=O)OC.
What is the InChIKey of methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate?
The InChIKey is MSNUOOXDHGKSBW-MBXMOIHESA-N. The full InChI is InChI=1S/C12H20O6/c1-6-9(14)4-7(10(6)12(16)18-3)8(5-13)11(15)17-2/h6-10,13-14H,4-5H2,1-3H3/t6-,7+,8+,9-,10-/m0/s1.
What are the key properties of methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate?
methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate has a molecular weight of 260.29 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 163009218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).