(1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol

C20H34O3Si — CID 11845016

IUPAC(1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol
SMILESC=C[C@]1(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CC[C@H]1C[C@@H](O)C=C12
InChIInChI=1S/C20H34O3Si/c1-7-19(22)10-9-17(23-24(5,6)18(2,3)4)20(19)11-8-14-12-15(21)13-16(14)20/h7,13-15,17,21-22H,1,8-12H2,2-6H3/t14-,15+,17+,19-,20-/m0/s1
InChIKeyNSUFVXTUQJZAPG-KXOXPVICSA-N
MW350.58 g/mol
LogP4.18
Rot. Bonds3

About (1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol

(1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol (PubChem CID 11845016) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is (1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol.

Molecular Properties

Compound Name(1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol
PubChem CID11845016
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name(1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol
SMILESC=C[C@]1(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CC[C@H]1C[C@@H](O)C=C12
InChIInChI=1S/C20H34O3Si/c1-7-19(22)10-9-17(23-24(5,6)18(2,3)4)20(19)11-8-14-12-15(21)13-16(14)20/h7,13-15,17,21-22H,1,8-12H2,2-6H3/t14-,15+,17+,19-,20-/m0/s1
InChIKeyNSUFVXTUQJZAPG-KXOXPVICSA-N
XLogP4.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 54.18
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 (1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol?
The IUPAC name of (1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol (CID 11845016) is (1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol.
What is the SMILES notation for (1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol?
The canonical SMILES for (1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol is C=C[C@]1(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CC[C@H]1C[C@@H](O)C=C12.
What is the InChIKey of (1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol?
The InChIKey is NSUFVXTUQJZAPG-KXOXPVICSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-7-19(22)10-9-17(23-24(5,6)18(2,3)4)20(19)11-8-14-12-15(21)13-16(14)20/h7,13-15,17,21-22H,1,8-12H2,2-6H3/t14-,15+,17+,19-,20-/m0/s1.
What are the key properties of (1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol?
(1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol has a molecular weight of 350.58 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,3'R,4S,6aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenylspiro[2,5,6,6a-tetrahydro-1H-pentalene-4,2'-cyclopentane]-1',2-diol is sourced from PubChem (CID 11845016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).