ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate

C17H30O5 — CID 118281318

IUPACethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate
SMILESC=C1C[C@H](C[C@@H](O)CC(=O)OCC)O[C@H](C[C@@H](C)CCO)C1
InChIInChI=1S/C17H30O5/c1-4-21-17(20)11-14(19)10-16-9-13(3)8-15(22-16)7-12(2)5-6-18/h12,14-16,18-19H,3-11H2,1-2H3/t12-,14+,15+,16+/m0/s1
InChIKeyPEZANCSYDQOBIF-LCGIIJARSA-N
MW314.42 g/mol
LogP2.20
Rot. Bonds9

About ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate

ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate (PubChem CID 118281318) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate
PubChem CID118281318
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Nameethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate
SMILESC=C1C[C@H](C[C@@H](O)CC(=O)OCC)O[C@H](C[C@@H](C)CCO)C1
InChIInChI=1S/C17H30O5/c1-4-21-17(20)11-14(19)10-16-9-13(3)8-15(22-16)7-12(2)5-6-18/h12,14-16,18-19H,3-11H2,1-2H3/t12-,14+,15+,16+/m0/s1
InChIKeyPEZANCSYDQOBIF-LCGIIJARSA-N
XLogP2.20
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate?
The IUPAC name of ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate (CID 118281318) is ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate?
The canonical SMILES for ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate is C=C1C[C@H](C[C@@H](O)CC(=O)OCC)O[C@H](C[C@@H](C)CCO)C1.
What is the InChIKey of ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate?
The InChIKey is PEZANCSYDQOBIF-LCGIIJARSA-N. The full InChI is InChI=1S/C17H30O5/c1-4-21-17(20)11-14(19)10-16-9-13(3)8-15(22-16)7-12(2)5-6-18/h12,14-16,18-19H,3-11H2,1-2H3/t12-,14+,15+,16+/m0/s1.
What are the key properties of ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate?
ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate has a molecular weight of 314.42 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate is sourced from PubChem (CID 118281318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).