(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane

C27H50O10 — CID 90879456

IUPAC(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
SMILESCC.CC.CCCCCC1C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C23H38O10.2C2H6/c1-2-3-6-10-14-13(9-7-4-5-8-11-17(25)26)15(24)12-16(14)32-23-20(29)18(27)19(28)21(33-23)22(30)31;2*1-2/h13-14,16,18-21,23,27-29H,2-12H2,1H3,(H,25,26)(H,30,31);2*1-2H3/t13?,14?,16?,18-,19-,20+,21-,23?;;/m0../s1
InChIKeyMWGBOCGEDXWJAE-LTDTUZIESA-N
MW534.69 g/mol
LogP3.53
Rot. Bonds14

About (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane

(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane (PubChem CID 90879456) has the molecular formula C27H50O10 and a molecular weight of 534.69 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
PubChem CID90879456
Molecular FormulaC27H50O10
Molecular Weight534.69 g/mol
Exact Mass534.34
IUPAC Name(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
SMILESCC.CC.CCCCCC1C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C23H38O10.2C2H6/c1-2-3-6-10-14-13(9-7-4-5-8-11-17(25)26)15(24)12-16(14)32-23-20(29)18(27)19(28)21(33-23)22(30)31;2*1-2/h13-14,16,18-21,23,27-29H,2-12H2,1H3,(H,25,26)(H,30,31);2*1-2H3/t13?,14?,16?,18-,19-,20+,21-,23?;;/m0../s1
InChIKeyMWGBOCGEDXWJAE-LTDTUZIESA-N
XLogP3.53
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane?
The IUPAC name of (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane (CID 90879456) is (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane.
What is the SMILES notation for (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane?
The canonical SMILES for (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane is CC.CC.CCCCCC1C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane?
The InChIKey is MWGBOCGEDXWJAE-LTDTUZIESA-N. The full InChI is InChI=1S/C23H38O10.2C2H6/c1-2-3-6-10-14-13(9-7-4-5-8-11-17(25)26)15(24)12-16(14)32-23-20(29)18(27)19(28)21(33-23)22(30)31;2*1-2/h13-14,16,18-21,23,27-29H,2-12H2,1H3,(H,25,26)(H,30,31);2*1-2H3/t13?,14?,16?,18-,19-,20+,21-,23?;;/m0../s1.
What are the key properties of (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane?
(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane has a molecular weight of 534.69 g/mol, XLogP of 3.53, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane is sourced from PubChem (CID 90879456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).