(2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid

C13H22O5 — CID 14414869

IUPAC(2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid
SMILESC[C@@H]([C@H](O)[C@@H](C)C(=O)O)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C13H22O5/c1-6-5-7(2)13(17)18-11(6)8(3)10(14)9(4)12(15)16/h6-11,14H,5H2,1-4H3,(H,15,16)/t6-,7+,8-,9+,10-,11-/m0/s1
InChIKeyJMWCELVKNAKULC-GSVPJAPCSA-N
MW258.31 g/mol
LogP1.29
Rot. Bonds4

About (2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid

(2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid (PubChem CID 14414869) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid
PubChem CID14414869
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid
SMILESC[C@@H]([C@H](O)[C@@H](C)C(=O)O)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C13H22O5/c1-6-5-7(2)13(17)18-11(6)8(3)10(14)9(4)12(15)16/h6-11,14H,5H2,1-4H3,(H,15,16)/t6-,7+,8-,9+,10-,11-/m0/s1
InChIKeyJMWCELVKNAKULC-GSVPJAPCSA-N
XLogP1.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid with MolForge

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Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
Ethyl 4-hydroxycyclohexanecarboxylate
CID 86973
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
Caylobolide A
CID 11093906
4-Hydroxy-cyclohexanecarboxylic acid butyl ester
CID 70804341
(4R,5R)-4-hydroxy-5-tetradecyloxan-2-one
CID 44401894
Bourgeanic acid
CID 10905154
[(2S,3R,4R,5R,6R)-2-ethyl-2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-4-yl] (2S,3S,4R)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate
CID 21601898
3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)-
CID 10428248
(3S,4S,6R)-3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one
CID 11013671
Orlistat (m3)
CID 14607538
(4R,5S)-4-hydroxy-5-tetradecyloxan-2-one
CID 46229556

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid?
The IUPAC name of (2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid (CID 14414869) is (2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid.
What is the SMILES notation for (2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid?
The canonical SMILES for (2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid is C[C@@H]([C@H](O)[C@@H](C)C(=O)O)[C@H]1OC(=O)[C@H](C)C[C@@H]1C.
What is the InChIKey of (2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid?
The InChIKey is JMWCELVKNAKULC-GSVPJAPCSA-N. The full InChI is InChI=1S/C13H22O5/c1-6-5-7(2)13(17)18-11(6)8(3)10(14)9(4)12(15)16/h6-11,14H,5H2,1-4H3,(H,15,16)/t6-,7+,8-,9+,10-,11-/m0/s1.
What are the key properties of (2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid?
(2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid is sourced from PubChem (CID 14414869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).