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

C23H42O6 — CID 15934934

IUPAC(3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid
SMILESCCC[C@@H]1CCC[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]1COC(=O)C(C)(C)CC
InChIInChI=1S/C23H42O6/c1-5-8-16-9-7-10-17(11-12-18(24)13-19(25)14-21(26)27)20(16)15-29-22(28)23(3,4)6-2/h16-20,24-25H,5-15H2,1-4H3,(H,26,27)/t16-,17-,18-,19-,20+/m1/s1
InChIKeyNEKAZEXAFPCIDR-WAPOTWQKSA-N
MW414.58 g/mol
LogP4.17
Rot. Bonds13

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

(3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid (PubChem CID 15934934) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is (3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid
PubChem CID15934934
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name(3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid
SMILESCCC[C@@H]1CCC[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]1COC(=O)C(C)(C)CC
InChIInChI=1S/C23H42O6/c1-5-8-16-9-7-10-17(11-12-18(24)13-19(25)14-21(26)27)20(16)15-29-22(28)23(3,4)6-2/h16-20,24-25H,5-15H2,1-4H3,(H,26,27)/t16-,17-,18-,19-,20+/m1/s1
InChIKeyNEKAZEXAFPCIDR-WAPOTWQKSA-N
XLogP4.17
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid (CID 15934934) is (3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid is CCC[C@@H]1CCC[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-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid?
The InChIKey is NEKAZEXAFPCIDR-WAPOTWQKSA-N. The full InChI is InChI=1S/C23H42O6/c1-5-8-16-9-7-10-17(11-12-18(24)13-19(25)14-21(26)27)20(16)15-29-22(28)23(3,4)6-2/h16-20,24-25H,5-15H2,1-4H3,(H,26,27)/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid has a molecular weight of 414.58 g/mol, XLogP of 4.17, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 15934934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).