(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

C24H38O5Si — CID 134945352

IUPAC(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
SMILESCC(=O)[C@@H]1O[C@H]2C(C)=C[C@@]3(CO[Si](C)(C)C(C)(C)C)COC4(C)C(=O)[C@]1(C)[C@]2(C)[C@H]43
InChIInChI=1S/C24H38O5Si/c1-14-11-24(13-28-30(9,10)20(3,4)5)12-27-23(8)18(24)21(6)16(14)29-17(15(2)25)22(21,7)19(23)26/h11,16-18H,12-13H2,1-10H3/t16-,17-,18+,21-,22+,23?,24-/m0/s1
InChIKeyGYIHXNYCKPXLKH-VZVDKZFLSA-N
MW434.65 g/mol
LogP4.31
Rot. Bonds4

About (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

(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 (PubChem CID 134945352) has the molecular formula C24H38O5Si and a molecular weight of 434.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134945352
Molecular FormulaC24H38O5Si
Molecular Weight434.65 g/mol
Exact Mass434.25
IUPAC Name(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
SMILESCC(=O)[C@@H]1O[C@H]2C(C)=C[C@@]3(CO[Si](C)(C)C(C)(C)C)COC4(C)C(=O)[C@]1(C)[C@]2(C)[C@H]43
InChIInChI=1S/C24H38O5Si/c1-14-11-24(13-28-30(9,10)20(3,4)5)12-27-23(8)18(24)21(6)16(14)29-17(15(2)25)22(21,7)19(23)26/h11,16-18H,12-13H2,1-10H3/t16-,17-,18+,21-,22+,23?,24-/m0/s1
InChIKeyGYIHXNYCKPXLKH-VZVDKZFLSA-N
XLogP4.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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,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
(4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
CID 135028415
(1R,2S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-12-ene-3,5,10-trione
CID 12187921
(1R,2R,6S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-12-ene-3,5,10-trione
CID 12187942
(1R,4S,7S,9R,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 102579494

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@H]1O[C@H]2C(C)=C[C@@]3(CO[Si](C)(C)C(C)(C)C)COC4(C)C(=O)[C@]1(C)[C@]2(C)[C@H]43.
What is the InChIKey of (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?
The InChIKey is GYIHXNYCKPXLKH-VZVDKZFLSA-N. The full InChI is InChI=1S/C24H38O5Si/c1-14-11-24(13-28-30(9,10)20(3,4)5)12-27-23(8)18(24)21(6)16(14)29-17(15(2)25)22(21,7)19(23)26/h11,16-18H,12-13H2,1-10H3/t16-,17-,18+,21-,22+,23?,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.65 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134945352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).