ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate

C10H18O4 — CID 124508739

IUPACethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate
SMILESCCOC(=O)C[C@H](O)[C@H]1CCCOC1
InChIInChI=1S/C10H18O4/c1-2-14-10(12)6-9(11)8-4-3-5-13-7-8/h8-9,11H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeySCRGLMOZLJDDHN-IUCAKERBSA-N
MW202.25 g/mol
LogP0.73
Rot. Bonds4

About ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate

ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate (PubChem CID 124508739) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate
PubChem CID124508739
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nameethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate
SMILESCCOC(=O)C[C@H](O)[C@H]1CCCOC1
InChIInChI=1S/C10H18O4/c1-2-14-10(12)6-9(11)8-4-3-5-13-7-8/h8-9,11H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeySCRGLMOZLJDDHN-IUCAKERBSA-N
XLogP0.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-chloro-4-(oxan-3-yl)butanoate
CID 103440101
ethyl (2S)-2-amino-2-[(3R)-oxan-3-yl]acetate
CID 96668920
ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate
CID 96668917
ethyl 3-(oxan-3-yl)-3-(propylamino)propanoate
CID 65236041
butyl 4-hydroxy-4-(oxan-3-yl)butanoate
CID 63739101
ethyl 3-hydroxy-3-(oxolan-2-yl)propanoate
CID 82837463
ethyl 2-(methylamino)-2-(oxan-3-yl)acetate
CID 63740066
3-methyl-1-(oxan-3-yl)but-3-en-1-ol
CID 79178468
ethyl 2-(ethylamino)-2-(oxan-3-yl)acetate
CID 63740064
ethyl 3-(oxan-3-ylamino)propanoate
CID 63363910
ethyl 3-hydroxy-3-(1-methylpiperidin-4-yl)propanoate
CID 12535231
methyl 4-amino-3-(oxan-3-yl)butanoate
CID 66096417

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate (CID 124508739) is ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate is CCOC(=O)C[C@H](O)[C@H]1CCCOC1.
What is the InChIKey of ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate?
The InChIKey is SCRGLMOZLJDDHN-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18O4/c1-2-14-10(12)6-9(11)8-4-3-5-13-7-8/h8-9,11H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate?
ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate has a molecular weight of 202.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate is sourced from PubChem (CID 124508739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).