2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid

C15H26O5Si — CID 57360713

IUPAC2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid
SMILESCCO[C@@H]1C=C[C@@H]2O[Si](C)(C)C[C@H](C(CC)C(=O)O)[C@H]2O1
InChIInChI=1S/C15H26O5Si/c1-5-10(15(16)17)11-9-21(3,4)20-12-7-8-13(18-6-2)19-14(11)12/h7-8,10-14H,5-6,9H2,1-4H3,(H,16,17)/t10?,11-,12+,13+,14-/m1/s1
InChIKeyWWTYNTINRPGAIV-HOXDRQDXSA-N
MW314.45 g/mol
LogP2.63
Rot. Bonds5

About 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid

2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid (PubChem CID 57360713) has the molecular formula C15H26O5Si and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid
PubChem CID57360713
Molecular FormulaC15H26O5Si
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid
SMILESCCO[C@@H]1C=C[C@@H]2O[Si](C)(C)C[C@H](C(CC)C(=O)O)[C@H]2O1
InChIInChI=1S/C15H26O5Si/c1-5-10(15(16)17)11-9-21(3,4)20-12-7-8-13(18-6-2)19-14(11)12/h7-8,10-14H,5-6,9H2,1-4H3,(H,16,17)/t10?,11-,12+,13+,14-/m1/s1
InChIKeyWWTYNTINRPGAIV-HOXDRQDXSA-N
XLogP2.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid?
The IUPAC name of 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid (CID 57360713) is 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid.
What is the SMILES notation for 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid?
The canonical SMILES for 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid is CCO[C@@H]1C=C[C@@H]2O[Si](C)(C)C[C@H](C(CC)C(=O)O)[C@H]2O1.
What is the InChIKey of 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid?
The InChIKey is WWTYNTINRPGAIV-HOXDRQDXSA-N. The full InChI is InChI=1S/C15H26O5Si/c1-5-10(15(16)17)11-9-21(3,4)20-12-7-8-13(18-6-2)19-14(11)12/h7-8,10-14H,5-6,9H2,1-4H3,(H,16,17)/t10?,11-,12+,13+,14-/m1/s1.
What are the key properties of 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid?
2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid has a molecular weight of 314.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid is sourced from PubChem (CID 57360713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).