(1R,4S,7S,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

C26H42O4Si — CID 102579496

IUPAC(1R,4S,7S,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
SMILESC/C=C(\C)[C@@H]1O[C@H]2C(C)=C[C@@]3(CO[Si](C)(C)C(C)(C)C)CO[C@@]4(C)C(=O)[C@]1(C)[C@]2(C)[C@@H]34
InChIInChI=1S/C26H42O4Si/c1-12-16(2)18-24(8)21(27)25(9)20-23(24,7)19(30-18)17(3)13-26(20,14-28-25)15-29-31(10,11)22(4,5)6/h12-13,18-20H,14-15H2,1-11H3/b16-12+/t18-,19-,20+,23-,24+,25+,26-/m0/s1
InChIKeyISVTYZRRQGEYBF-NHFXKQPPSA-N
MW446.70 g/mol
LogP5.69
Rot. Bonds4

About (1R,4S,7S,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

(1R,4S,7S,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 (PubChem CID 102579496) has the molecular formula C26H42O4Si and a molecular weight of 446.70 g/mol. Its IUPAC name is (1R,4S,7S,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.

Molecular Properties

Compound Name(1R,4S,7S,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
PubChem CID102579496
Molecular FormulaC26H42O4Si
Molecular Weight446.70 g/mol
Exact Mass446.29
IUPAC Name(1R,4S,7S,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
SMILESC/C=C(\C)[C@@H]1O[C@H]2C(C)=C[C@@]3(CO[Si](C)(C)C(C)(C)C)CO[C@@]4(C)C(=O)[C@]1(C)[C@]2(C)[C@@H]34
InChIInChI=1S/C26H42O4Si/c1-12-16(2)18-24(8)21(27)25(9)20-23(24,7)19(30-18)17(3)13-26(20,14-28-25)15-29-31(10,11)22(4,5)6/h12-13,18-20H,14-15H2,1-11H3/b16-12+/t18-,19-,20+,23-,24+,25+,26-/m0/s1
InChIKeyISVTYZRRQGEYBF-NHFXKQPPSA-N
XLogP5.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,7S,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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,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?
The IUPAC name of (1R,4S,7S,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 102579496) is (1R,4S,7S,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.
What is the SMILES notation for (1R,4S,7S,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?
The canonical SMILES for (1R,4S,7S,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 is C/C=C(\C)[C@@H]1O[C@H]2C(C)=C[C@@]3(CO[Si](C)(C)C(C)(C)C)CO[C@@]4(C)C(=O)[C@]1(C)[C@]2(C)[C@@H]34.
What is the InChIKey of (1R,4S,7S,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?
The InChIKey is ISVTYZRRQGEYBF-NHFXKQPPSA-N. The full InChI is InChI=1S/C26H42O4Si/c1-12-16(2)18-24(8)21(27)25(9)20-23(24,7)19(30-18)17(3)13-26(20,14-28-25)15-29-31(10,11)22(4,5)6/h12-13,18-20H,14-15H2,1-11H3/b16-12+/t18-,19-,20+,23-,24+,25+,26-/m0/s1.
What are the key properties of (1R,4S,7S,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?
(1R,4S,7S,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 has a molecular weight of 446.70 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,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 is sourced from PubChem (CID 102579496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).