(3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C25H34O4Si — CID 53253957

IUPAC(3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](O)[C@@H]2O1
InChIInChI=1S/C25H34O4Si/c1-24(2,3)30(19-12-8-6-9-13-19,20-14-10-7-11-15-20)27-17-18-16-21(26)23-22(18)28-25(4,5)29-23/h6-15,18,21-23,26H,16-17H2,1-5H3/t18-,21-,22+,23-/m0/s1
InChIKeyLBGILLSWYSGDJA-IITNATTFSA-N
MW426.63 g/mol
LogP3.46
Rot. Bonds5

About (3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 53253957) has the molecular formula C25H34O4Si and a molecular weight of 426.63 g/mol. Its IUPAC name is (3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID53253957
Molecular FormulaC25H34O4Si
Molecular Weight426.63 g/mol
Exact Mass426.22
IUPAC Name(3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](O)[C@@H]2O1
InChIInChI=1S/C25H34O4Si/c1-24(2,3)30(19-12-8-6-9-13-19,20-14-10-7-11-15-20)27-17-18-16-21(26)23-22(18)28-25(4,5)29-23/h6-15,18,21-23,26H,16-17H2,1-5H3/t18-,21-,22+,23-/m0/s1
InChIKeyLBGILLSWYSGDJA-IITNATTFSA-N
XLogP3.46
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 53253957) is (3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](O)[C@@H]2O1.
What is the InChIKey of (3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is LBGILLSWYSGDJA-IITNATTFSA-N. The full InChI is InChI=1S/C25H34O4Si/c1-24(2,3)30(19-12-8-6-9-13-19,20-14-10-7-11-15-20)27-17-18-16-21(26)23-22(18)28-25(4,5)29-23/h6-15,18,21-23,26H,16-17H2,1-5H3/t18-,21-,22+,23-/m0/s1.
What are the key properties of (3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 426.63 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 53253957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).