(1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione

C21H32O6Si — CID 102489796

IUPAC(1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
SMILESCC(=O)CC[C@@]12OC(=O)C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C21H32O6Si/c1-13(22)9-10-21-14(11-15(23)26-21)16(27-28(7,8)18(2,3)4)20(6)17(24)25-12-19(20,21)5/h11,16H,9-10,12H2,1-8H3/t16-,19+,20-,21+/m0/s1
InChIKeyWJONZFQCNYLWJT-NASSWSRMSA-N
MW408.57 g/mol
LogP3.55
Rot. Bonds5

About (1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione

(1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione (PubChem CID 102489796) has the molecular formula C21H32O6Si and a molecular weight of 408.57 g/mol. Its IUPAC name is (1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione.

Molecular Properties

Compound Name(1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
PubChem CID102489796
Molecular FormulaC21H32O6Si
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name(1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
SMILESCC(=O)CC[C@@]12OC(=O)C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C21H32O6Si/c1-13(22)9-10-21-14(11-15(23)26-21)16(27-28(7,8)18(2,3)4)20(6)17(24)25-12-19(20,21)5/h11,16H,9-10,12H2,1-8H3/t16-,19+,20-,21+/m0/s1
InChIKeyWJONZFQCNYLWJT-NASSWSRMSA-N
XLogP3.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione with MolForge

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Related Compounds

Ophiobolin B Lactone
CID 10341078
(1S,2R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
CID 102489797
ethyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undec-2-ene-2-carboxylate
CID 134889141
(4S,7S,9S,10R,11S,12R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,9,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
CID 134945351
(4S,7S,9R,10R,11S,12R)-9-acetyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,10,11-tetramethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
CID 134945352
(4S,7S,10R,11S,12R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethenyl-1,6,10,11-tetramethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
CID 134945353
(4S,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,10,11-tetramethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
CID 135028089
(4S,9S,10R,11S,12R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethenyl-1,6,10,11-tetramethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
CID 135028090
(4S,10R,11S,12R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethenyl-1,6,10,11-tetramethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
CID 135028289
(4S,9R,10R,11S,12R)-9-acetyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,10,11-tetramethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
CID 135028339
(4S,9S,10R,11S,12R)-9-but-2-en-2-yl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,10,11-tetramethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
CID 135028340
ethyl (8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undec-2-ene-2-carboxylate
CID 135050558

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
The IUPAC name of (1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione (CID 102489796) is (1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione.
What is the SMILES notation for (1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
The canonical SMILES for (1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione is CC(=O)CC[C@@]12OC(=O)C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)OC[C@@]21C.
What is the InChIKey of (1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
The InChIKey is WJONZFQCNYLWJT-NASSWSRMSA-N. The full InChI is InChI=1S/C21H32O6Si/c1-13(22)9-10-21-14(11-15(23)26-21)16(27-28(7,8)18(2,3)4)20(6)17(24)25-12-19(20,21)5/h11,16H,9-10,12H2,1-8H3/t16-,19+,20-,21+/m0/s1.
What are the key properties of (1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
(1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione has a molecular weight of 408.57 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione is sourced from PubChem (CID 102489796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).