(3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid

C19H32O6 — CID 3082870

IUPAC(3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid
SMILESCC[C@H](C)C(=O)OC[C@H]1CCCC[C@@H]1CCC(=O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C19H32O6/c1-3-13(2)19(24)25-12-15-7-5-4-6-14(15)8-9-16(20)10-17(21)11-18(22)23/h13-15,17,21H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17+/m0/s1
InChIKeyAYDQTMUTROEPAE-KLZNWCGWSA-N
MW356.46 g/mol
LogP2.96
Rot. Bonds11

About (3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid

(3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid (PubChem CID 3082870) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is (3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid
PubChem CID3082870
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name(3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid
SMILESCC[C@H](C)C(=O)OC[C@H]1CCCC[C@@H]1CCC(=O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C19H32O6/c1-3-13(2)19(24)25-12-15-7-5-4-6-14(15)8-9-16(20)10-17(21)11-18(22)23/h13-15,17,21H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17+/m0/s1
InChIKeyAYDQTMUTROEPAE-KLZNWCGWSA-N
XLogP2.96
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid?
The IUPAC name of (3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid (CID 3082870) is (3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid?
The canonical SMILES for (3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid is CC[C@H](C)C(=O)OC[C@H]1CCCC[C@@H]1CCC(=O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid?
The InChIKey is AYDQTMUTROEPAE-KLZNWCGWSA-N. The full InChI is InChI=1S/C19H32O6/c1-3-13(2)19(24)25-12-15-7-5-4-6-14(15)8-9-16(20)10-17(21)11-18(22)23/h13-15,17,21H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17+/m0/s1.
What are the key properties of (3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid?
(3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid has a molecular weight of 356.46 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-7-[(1R,2S)-2-[[(2S)-2-methylbutanoyl]oxymethyl]cyclohexyl]-5-oxoheptanoic acid is sourced from PubChem (CID 3082870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).