(1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol

C20H36O3Si — CID 11046408

IUPAC(1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol
SMILESCC(C)=C1[C@@H]2[C@H](O)[C@H](O)[C@H]1[C@@H]1CCC[C@H]2C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O3Si/c1-11(2)14-15-12-9-8-10-13(16(14)18(22)17(15)21)19(12)23-24(6,7)20(3,4)5/h12-13,15-19,21-22H,8-10H2,1-7H3/t12-,13+,15-,16+,17+,18-,19?
InChIKeyIOJUHWPOMKFLDR-SNLKRWAESA-N
MW352.59 g/mol
LogP4.11
Rot. Bonds2

About (1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol

(1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol (PubChem CID 11046408) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is (1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol.

Molecular Properties

Compound Name(1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol
PubChem CID11046408
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Name(1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol
SMILESCC(C)=C1[C@@H]2[C@H](O)[C@H](O)[C@H]1[C@@H]1CCC[C@H]2C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O3Si/c1-11(2)14-15-12-9-8-10-13(16(14)18(22)17(15)21)19(12)23-24(6,7)20(3,4)5/h12-13,15-19,21-22H,8-10H2,1-7H3/t12-,13+,15-,16+,17+,18-,19?
InChIKeyIOJUHWPOMKFLDR-SNLKRWAESA-N
XLogP4.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 54.11
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol?
The IUPAC name of (1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol (CID 11046408) is (1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol.
What is the SMILES notation for (1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol?
The canonical SMILES for (1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol is CC(C)=C1[C@@H]2[C@H](O)[C@H](O)[C@H]1[C@@H]1CCC[C@H]2C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol?
The InChIKey is IOJUHWPOMKFLDR-SNLKRWAESA-N. The full InChI is InChI=1S/C20H36O3Si/c1-11(2)14-15-12-9-8-10-13(16(14)18(22)17(15)21)19(12)23-24(6,7)20(3,4)5/h12-13,15-19,21-22H,8-10H2,1-7H3/t12-,13+,15-,16+,17+,18-,19?.
What are the key properties of (1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol?
(1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol has a molecular weight of 352.59 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol is sourced from PubChem (CID 11046408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).