(2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol

C21H40O3Si — CID 16664236

IUPAC(2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol
SMILESC=C1CCCC(C)(C)[C@@H]1C[C@H](O)/C(=C/CO[Si](C)(C)C(C)(C)C)CO
InChIInChI=1S/C21H40O3Si/c1-16-10-9-12-21(5,6)18(16)14-19(23)17(15-22)11-13-24-25(7,8)20(2,3)4/h11,18-19,22-23H,1,9-10,12-15H2,2-8H3/b17-11+/t18-,19+/m1/s1
InChIKeyMPUWARBCVQQPLW-BAUDQRHWSA-N
MW368.63 g/mol
LogP5.06
Rot. Bonds7

About (2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol

(2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol (PubChem CID 16664236) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is (2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol.

Molecular Properties

Compound Name(2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol
PubChem CID16664236
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name(2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol
SMILESC=C1CCCC(C)(C)[C@@H]1C[C@H](O)/C(=C/CO[Si](C)(C)C(C)(C)C)CO
InChIInChI=1S/C21H40O3Si/c1-16-10-9-12-21(5,6)18(16)14-19(23)17(15-22)11-13-24-25(7,8)20(2,3)4/h11,18-19,22-23H,1,9-10,12-15H2,2-8H3/b17-11+/t18-,19+/m1/s1
InChIKeyMPUWARBCVQQPLW-BAUDQRHWSA-N
XLogP5.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol 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 (2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol?
The IUPAC name of (2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol (CID 16664236) is (2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol.
What is the SMILES notation for (2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol?
The canonical SMILES for (2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol is C=C1CCCC(C)(C)[C@@H]1C[C@H](O)/C(=C/CO[Si](C)(C)C(C)(C)C)CO.
What is the InChIKey of (2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol?
The InChIKey is MPUWARBCVQQPLW-BAUDQRHWSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-16-10-9-12-21(5,6)18(16)14-19(23)17(15-22)11-13-24-25(7,8)20(2,3)4/h11,18-19,22-23H,1,9-10,12-15H2,2-8H3/b17-11+/t18-,19+/m1/s1.
What are the key properties of (2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol?
(2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol has a molecular weight of 368.63 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butane-1,3-diol is sourced from PubChem (CID 16664236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).