(1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid

C13H20O8 — CID 162655721

IUPAC(1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid
SMILESCOC(=O)[C@@H](CO)[C@H]1[C@H](O)C[C@](C)(OC(C)=O)[C@H]1C(=O)O
InChIInChI=1S/C13H20O8/c1-6(15)21-13(2)4-8(16)9(10(13)11(17)18)7(5-14)12(19)20-3/h7-10,14,16H,4-5H2,1-3H3,(H,17,18)/t7-,8+,9-,10+,13-/m0/s1
InChIKeyQCERGTXXLQOMSH-VNCLEBCXSA-N
MW304.30 g/mol
LogP-0.83
Rot. Bonds5

About (1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid

(1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid (PubChem CID 162655721) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is (1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid
PubChem CID162655721
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name(1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid
SMILESCOC(=O)[C@@H](CO)[C@H]1[C@H](O)C[C@](C)(OC(C)=O)[C@H]1C(=O)O
InChIInChI=1S/C13H20O8/c1-6(15)21-13(2)4-8(16)9(10(13)11(17)18)7(5-14)12(19)20-3/h7-10,14,16H,4-5H2,1-3H3,(H,17,18)/t7-,8+,9-,10+,13-/m0/s1
InChIKeyQCERGTXXLQOMSH-VNCLEBCXSA-N
XLogP-0.83
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid (CID 162655721) is (1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid is COC(=O)[C@@H](CO)[C@H]1[C@H](O)C[C@](C)(OC(C)=O)[C@H]1C(=O)O.
What is the InChIKey of (1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid?
The InChIKey is QCERGTXXLQOMSH-VNCLEBCXSA-N. The full InChI is InChI=1S/C13H20O8/c1-6(15)21-13(2)4-8(16)9(10(13)11(17)18)7(5-14)12(19)20-3/h7-10,14,16H,4-5H2,1-3H3,(H,17,18)/t7-,8+,9-,10+,13-/m0/s1.
What are the key properties of (1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid?
(1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid has a molecular weight of 304.30 g/mol, XLogP of -0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 162655721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).