5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid

C29H48O8 — CID 155469215

IUPAC5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](CCC(C)[C@@H]2CC[C@@H](C)C[C@H]2OC(=O)CCC(=O)O)C[C@H]1OC(=O)CCCC(=O)O
InChIInChI=1S/C29H48O8/c1-18(2)22-13-11-21(17-25(22)37-28(34)7-5-6-26(30)31)10-9-20(4)23-12-8-19(3)16-24(23)36-29(35)15-14-27(32)33/h18-25H,5-17H2,1-4H3,(H,30,31)(H,32,33)/t19-,20?,21-,22+,23+,24-,25-/m1/s1
InChIKeyOQMMMSHQLXYUQV-DHTCFRNFSA-N
MW524.70 g/mol
LogP5.85
Rot. Bonds14

About 5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid

5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid (PubChem CID 155469215) has the molecular formula C29H48O8 and a molecular weight of 524.70 g/mol. Its IUPAC name is 5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
PubChem CID155469215
Molecular FormulaC29H48O8
Molecular Weight524.70 g/mol
Exact Mass524.33
IUPAC Name5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](CCC(C)[C@@H]2CC[C@@H](C)C[C@H]2OC(=O)CCC(=O)O)C[C@H]1OC(=O)CCCC(=O)O
InChIInChI=1S/C29H48O8/c1-18(2)22-13-11-21(17-25(22)37-28(34)7-5-6-26(30)31)10-9-20(4)23-12-8-19(3)16-24(23)36-29(35)15-14-27(32)33/h18-25H,5-17H2,1-4H3,(H,30,31)(H,32,33)/t19-,20?,21-,22+,23+,24-,25-/m1/s1
InChIKeyOQMMMSHQLXYUQV-DHTCFRNFSA-N
XLogP5.85
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid with MolForge

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Related Compounds

4-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
CID 159416480
bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid
CID 175337786
6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 59998551
6-[(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 91037889
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
(5-methyl-2-propan-2-ylcyclohexyl) 5-hydroxyhexanoate
CID 155667718
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol
CID 162060115
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate
CID 20778190
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-chlorobutanoate
CID 46222504

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid?
The IUPAC name of 5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid (CID 155469215) is 5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid is CC(C)[C@@H]1CC[C@@H](CCC(C)[C@@H]2CC[C@@H](C)C[C@H]2OC(=O)CCC(=O)O)C[C@H]1OC(=O)CCCC(=O)O.
What is the InChIKey of 5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid?
The InChIKey is OQMMMSHQLXYUQV-DHTCFRNFSA-N. The full InChI is InChI=1S/C29H48O8/c1-18(2)22-13-11-21(17-25(22)37-28(34)7-5-6-26(30)31)10-9-20(4)23-12-8-19(3)16-24(23)36-29(35)15-14-27(32)33/h18-25H,5-17H2,1-4H3,(H,30,31)(H,32,33)/t19-,20?,21-,22+,23+,24-,25-/m1/s1.
What are the key properties of 5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid?
5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid has a molecular weight of 524.70 g/mol, XLogP of 5.85, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 155469215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).