1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol

C16H28O4Si — CID 59638503

IUPAC1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESCC[C@]1(C(O)C#C[Si](C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C16H28O4Si/c1-8-16(12(17)9-10-21(5,6)7)11(2)13-14(20-16)19-15(3,4)18-13/h11-14,17H,8H2,1-7H3/t11-,12?,13-,14+,16+/m1/s1
InChIKeyYXJQHKXYTUOUAK-NOTZBRRKSA-N
MW312.48 g/mol
LogP2.52
Rot. Bonds2

About 1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol

1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol (PubChem CID 59638503) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol.

Molecular Properties

Compound Name1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol
PubChem CID59638503
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESCC[C@]1(C(O)C#C[Si](C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C16H28O4Si/c1-8-16(12(17)9-10-21(5,6)7)11(2)13-14(20-16)19-15(3,4)18-13/h11-14,17H,8H2,1-7H3/t11-,12?,13-,14+,16+/m1/s1
InChIKeyYXJQHKXYTUOUAK-NOTZBRRKSA-N
XLogP2.52
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 59968638
(3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 162245066
[(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
CID 59169519
[(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde
CID 159968324
2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one
CID 20704272
2-hydroxy-2-(2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)acetic acid
CID 71182492
[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 59638497
(3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 91175665
2-amino-1-[(4S)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanol
CID 130245188
[(3aR,5R,6S,6aR)-6-methoxy-5-[(1S)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;methanesulfonyl chloride
CID 91316294
(1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol
CID 15400258
1,3-bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
CID 102472736

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol?
The IUPAC name of 1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol (CID 59638503) is 1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol.
What is the SMILES notation for 1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol?
The canonical SMILES for 1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol is CC[C@]1(C(O)C#C[Si](C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.
What is the InChIKey of 1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol?
The InChIKey is YXJQHKXYTUOUAK-NOTZBRRKSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-8-16(12(17)9-10-21(5,6)7)11(2)13-14(20-16)19-15(3,4)18-13/h11-14,17H,8H2,1-7H3/t11-,12?,13-,14+,16+/m1/s1.
What are the key properties of 1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol?
1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol has a molecular weight of 312.48 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylprop-2-yn-1-ol is sourced from PubChem (CID 59638503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).