(2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol

C16H30O5Si — CID 123402406

IUPAC(2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol
SMILESCC[C@H]1CC[C@@H]2O[C@@H]([C@@H](O)C=C[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]2O1
InChIInChI=1S/C16H30O5Si/c1-5-10-6-7-12-16(20-10)14(19)13(18)15(21-12)11(17)8-9-22(2,3)4/h8-19H,5-7H2,1-4H3/t10-,11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyQNRRRHUVAIZWES-UEHHLCAESA-N
MW330.50 g/mol
LogP1.23
Rot. Bonds4

About (2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol

(2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol (PubChem CID 123402406) has the molecular formula C16H30O5Si and a molecular weight of 330.50 g/mol. Its IUPAC name is (2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol
PubChem CID123402406
Molecular FormulaC16H30O5Si
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name(2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol
SMILESCC[C@H]1CC[C@@H]2O[C@@H]([C@@H](O)C=C[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]2O1
InChIInChI=1S/C16H30O5Si/c1-5-10-6-7-12-16(20-10)14(19)13(18)15(21-12)11(17)8-9-22(2,3)4/h8-19H,5-7H2,1-4H3/t10-,11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyQNRRRHUVAIZWES-UEHHLCAESA-N
XLogP1.23
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol with MolForge

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Related Compounds

(2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol
CID 58077778
(E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol
CID 58077829
(2S,4R,4aR,6S,8aS)-6-ethyl-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol
CID 89798543
(2S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol
CID 123414640
1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol
CID 123443144
2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol
CID 140738623
2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol
CID 140830867
2-[(2S,3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol
CID 141667844
2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol
CID 173579855
2-[(2S,3R,4aS,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol
CID 173580153
2-[(2S,4aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol
CID 173580162
2-[(2S,3R,4aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol
CID 173580163

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol?
The IUPAC name of (2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol (CID 123402406) is (2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol.
What is the SMILES notation for (2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol?
The canonical SMILES for (2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol is CC[C@H]1CC[C@@H]2O[C@@H]([C@@H](O)C=C[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]2O1.
What is the InChIKey of (2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol?
The InChIKey is QNRRRHUVAIZWES-UEHHLCAESA-N. The full InChI is InChI=1S/C16H30O5Si/c1-5-10-6-7-12-16(20-10)14(19)13(18)15(21-12)11(17)8-9-22(2,3)4/h8-19H,5-7H2,1-4H3/t10-,11-,12-,13-,14+,15-,16-/m0/s1.
What are the key properties of (2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol?
(2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol has a molecular weight of 330.50 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,4aR,6S,8aS)-6-ethyl-2-[(1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4-diol is sourced from PubChem (CID 123402406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).