(2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid

C11H20O4 — CID 134930593

IUPAC(2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid
SMILESCOC1O[C@H]([C@H](C)C(=O)O)[C@@H](C)C[C@H]1C
InChIInChI=1S/C11H20O4/c1-6-5-7(2)11(14-4)15-9(6)8(3)10(12)13/h6-9,11H,5H2,1-4H3,(H,12,13)/t6-,7+,8-,9-,11?/m0/s1
InChIKeyXOSABSSANRRCGO-OKTGDZTBSA-N
MW216.28 g/mol
LogP1.74
Rot. Bonds3

About (2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid

(2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid (PubChem CID 134930593) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid
PubChem CID134930593
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid
SMILESCOC1O[C@H]([C@H](C)C(=O)O)[C@@H](C)C[C@H]1C
InChIInChI=1S/C11H20O4/c1-6-5-7(2)11(14-4)15-9(6)8(3)10(12)13/h6-9,11H,5H2,1-4H3,(H,12,13)/t6-,7+,8-,9-,11?/m0/s1
InChIKeyXOSABSSANRRCGO-OKTGDZTBSA-N
XLogP1.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
CID 11424727
(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one
CID 45358518
Thromboxanoic acid skeleton
CID 73946265
(8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid
CID 71181729
(3s,4s)-4-beta-d-Glucopyranosyloxy-3-methyloctanoic acid
CID 10830669
(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid
CID 11248466
(2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid
CID 14414869
1-[(2R,4S,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 21628077
1-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 21628079
(3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one
CID 25208332
7-Methoxy-13-methoxymethoxy-9-methyl-5-propyl-4,15-dioxa-bicyclo[9.3.1]pentadecan-3-one
CID 46844368
[6-(6-Hydroxy-4-methoxy-2-methyl-nonyl)-4-methoxymethoxy-tetrahydro-pyran-2-yl]-acetic acid
CID 46844934

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid (CID 134930593) is (2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid is COC1O[C@H]([C@H](C)C(=O)O)[C@@H](C)C[C@H]1C.
What is the InChIKey of (2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid?
The InChIKey is XOSABSSANRRCGO-OKTGDZTBSA-N. The full InChI is InChI=1S/C11H20O4/c1-6-5-7(2)11(14-4)15-9(6)8(3)10(12)13/h6-9,11H,5H2,1-4H3,(H,12,13)/t6-,7+,8-,9-,11?/m0/s1.
What are the key properties of (2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid?
(2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid has a molecular weight of 216.28 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid is sourced from PubChem (CID 134930593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).