cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid

C44H66O17 — CID 167364137

IUPACcis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid
SMILESCCC(COCC(CC)(COC(=O)[C@H]1CCCC[C@H]1C(=O)O)COC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)(COC(=O)[C@H]1CCCC[C@H]1OC=O)COC(=O)[C@@H]1CCCC[C@@H]1OC=O
InChIInChI=1S/C44H66O17/c1-3-43(23-56-39(51)31-15-7-5-13-29(31)37(47)48,24-57-40(52)32-16-8-6-14-30(32)38(49)50)21-55-22-44(4-2,25-58-41(53)33-17-9-11-19-35(33)60-27-45)26-59-42(54)34-18-10-12-20-36(34)61-28-46/h27-36H,3-26H2,1-2H3,(H,47,48)(H,49,50)/t29-,30+,31+,32-,33-,34+,35+,36-,43?,44?
InChIKeyGUSFRQSZRISRTR-COSBGFGNSA-N
MW866.99 g/mol
LogP5.21
Rot. Bonds24

About cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid (PubChem CID 167364137) has the molecular formula C44H66O17 and a molecular weight of 866.99 g/mol. Its IUPAC name is cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid
PubChem CID167364137
Molecular FormulaC44H66O17
Molecular Weight866.99 g/mol
Exact Mass866.43
IUPAC Namecis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid
SMILESCCC(COCC(CC)(COC(=O)[C@H]1CCCC[C@H]1C(=O)O)COC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)(COC(=O)[C@H]1CCCC[C@H]1OC=O)COC(=O)[C@@H]1CCCC[C@@H]1OC=O
InChIInChI=1S/C44H66O17/c1-3-43(23-56-39(51)31-15-7-5-13-29(31)37(47)48,24-57-40(52)32-16-8-6-14-30(32)38(49)50)21-55-22-44(4-2,25-58-41(53)33-17-9-11-19-35(33)60-27-45)26-59-42(54)34-18-10-12-20-36(34)61-28-46/h27-36H,3-26H2,1-2H3,(H,47,48)(H,49,50)/t29-,30+,31+,32-,33-,34+,35+,36-,43?,44?
InChIKeyGUSFRQSZRISRTR-COSBGFGNSA-N
XLogP5.21
TPSA241.63 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.99
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid (CID 167364137) is cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid is CCC(COCC(CC)(COC(=O)[C@H]1CCCC[C@H]1C(=O)O)COC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)(COC(=O)[C@H]1CCCC[C@H]1OC=O)COC(=O)[C@@H]1CCCC[C@@H]1OC=O.
What is the InChIKey of cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid?
The InChIKey is GUSFRQSZRISRTR-COSBGFGNSA-N. The full InChI is InChI=1S/C44H66O17/c1-3-43(23-56-39(51)31-15-7-5-13-29(31)37(47)48,24-57-40(52)32-16-8-6-14-30(32)38(49)50)21-55-22-44(4-2,25-58-41(53)33-17-9-11-19-35(33)60-27-45)26-59-42(54)34-18-10-12-20-36(34)61-28-46/h27-36H,3-26H2,1-2H3,(H,47,48)(H,49,50)/t29-,30+,31+,32-,33-,34+,35+,36-,43?,44?.
What are the key properties of cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid has a molecular weight of 866.99 g/mol, XLogP of 5.21, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167364137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).