1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one

C17H30O4Si — CID 11427371

IUPAC1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C17H30O4Si/c1-10(2)8-12(18)11-9-13(15-16(20-15)14(11)19)21-22(6,7)17(3,4)5/h8,11,13-16,19H,9H2,1-7H3/t11-,13+,14-,15-,16+/m1/s1
InChIKeyZRJOSDZBUGTNPI-ZIRHEVKLSA-N
MW326.51 g/mol
LogP3.06
Rot. Bonds4

About 1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one

1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one (PubChem CID 11427371) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one
PubChem CID11427371
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Name1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C17H30O4Si/c1-10(2)8-12(18)11-9-13(15-16(20-15)14(11)19)21-22(6,7)17(3,4)5/h8,11,13-16,19H,9H2,1-7H3/t11-,13+,14-,15-,16+/m1/s1
InChIKeyZRJOSDZBUGTNPI-ZIRHEVKLSA-N
XLogP3.06
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bisacurone epoxide
CID 14543235
(6S)-6-[(1S,2R,4S,5R,6S)-4,5-Dihydroxy-5-methyl-7-oxabicyclo[4.1.0]hept-2-yl]-2-methyl-2-hepten-4-one
CID 14543236
1-(2,5-Dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl)-3-methylbut-2-en-1-one
CID 73083273
1-[(1R,2S,3R,5S,6S)-2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one
CID 10488722
1-[(1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one
CID 10599255
1-[(1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one
CID 10741802
1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one
CID 10765587
1-[(1S,2R,3S,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one
CID 10965823
1-[(1R,2S,3R,5R,6S)-2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one
CID 11745930
1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one
CID 11797400
1-[(1R,2R,3S,5S,6S)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one
CID 11812237
(6S)-6-[(2R,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one
CID 101529004

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one (CID 11427371) is 1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2[C@@H]1O.
What is the InChIKey of 1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one?
The InChIKey is ZRJOSDZBUGTNPI-ZIRHEVKLSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-10(2)8-12(18)11-9-13(15-16(20-15)14(11)19)21-22(6,7)17(3,4)5/h8,11,13-16,19H,9H2,1-7H3/t11-,13+,14-,15-,16+/m1/s1.
What are the key properties of 1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one?
1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one has a molecular weight of 326.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 11427371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).