(3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid

C24H44O6 — CID 15663484

IUPAC(3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid
SMILESCCC[C@@H]1CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]1COC(=O)C(C)(C)CC
InChIInChI=1S/C24H44O6/c1-6-8-17-10-9-16(3)20(12-11-18(25)13-19(26)14-22(27)28)21(17)15-30-23(29)24(4,5)7-2/h16-21,25-26H,6-15H2,1-5H3,(H,27,28)/t16-,17+,18+,19+,20-,21-/m0/s1
InChIKeyOCFSRHVZSAWNAA-LPYKTLRWSA-N
MW428.61 g/mol
LogP4.41
Rot. Bonds13

About (3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid (PubChem CID 15663484) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is (3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid
PubChem CID15663484
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name(3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid
SMILESCCC[C@@H]1CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]1COC(=O)C(C)(C)CC
InChIInChI=1S/C24H44O6/c1-6-8-17-10-9-16(3)20(12-11-18(25)13-19(26)14-22(27)28)21(17)15-30-23(29)24(4,5)7-2/h16-21,25-26H,6-15H2,1-5H3,(H,27,28)/t16-,17+,18+,19+,20-,21-/m0/s1
InChIKeyOCFSRHVZSAWNAA-LPYKTLRWSA-N
XLogP4.41
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid (CID 15663484) is (3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid is CCC[C@@H]1CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]1COC(=O)C(C)(C)CC.
What is the InChIKey of (3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid?
The InChIKey is OCFSRHVZSAWNAA-LPYKTLRWSA-N. The full InChI is InChI=1S/C24H44O6/c1-6-8-17-10-9-16(3)20(12-11-18(25)13-19(26)14-22(27)28)21(17)15-30-23(29)24(4,5)7-2/h16-21,25-26H,6-15H2,1-5H3,(H,27,28)/t16-,17+,18+,19+,20-,21-/m0/s1.
What are the key properties of (3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid has a molecular weight of 428.61 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 15663484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).