(1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid

C16H28O8 — CID 162954922

IUPAC(1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid
SMILESC[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C16H28O8/c1-7-3-4-9(11(7)15(21)22)8(2)6-23-16-14(20)13(19)12(18)10(5-17)24-16/h7-14,16-20H,3-6H2,1-2H3,(H,21,22)/t7-,8-,9+,10+,11-,12+,13-,14+,16+/m0/s1
InChIKeyNCBSGBLITRBNGW-FIYAMZEZSA-N
MW348.39 g/mol
LogP-0.81
Rot. Bonds6

About (1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid

(1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid (PubChem CID 162954922) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is (1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid
PubChem CID162954922
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name(1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid
SMILESC[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C16H28O8/c1-7-3-4-9(11(7)15(21)22)8(2)6-23-16-14(20)13(19)12(18)10(5-17)24-16/h7-14,16-20H,3-6H2,1-2H3,(H,21,22)/t7-,8-,9+,10+,11-,12+,13-,14+,16+/m0/s1
InChIKeyNCBSGBLITRBNGW-FIYAMZEZSA-N
XLogP-0.81
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

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Nepetaside
CID 138453914
methyl (3S,3aS,4R,5S,6aS)-5-methyl-2-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
CID 118714804

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid (CID 162954922) is (1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid is C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H](C)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid?
The InChIKey is NCBSGBLITRBNGW-FIYAMZEZSA-N. The full InChI is InChI=1S/C16H28O8/c1-7-3-4-9(11(7)15(21)22)8(2)6-23-16-14(20)13(19)12(18)10(5-17)24-16/h7-14,16-20H,3-6H2,1-2H3,(H,21,22)/t7-,8-,9+,10+,11-,12+,13-,14+,16+/m0/s1.
What are the key properties of (1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid?
(1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid has a molecular weight of 348.39 g/mol, XLogP of -0.81, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-methyl-5-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 162954922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).