(2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol

C26H34O4Si — CID 90681902

IUPAC(2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol
SMILESCC(C)(C)[Si](O[C@H]1[C@H]2CCC3(OCCO3)[C@H]2C[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-25(2,3)31(19-10-6-4-7-11-19,20-12-8-5-9-13-20)30-24-21-14-15-26(28-16-17-29-26)22(21)18-23(24)27/h4-13,21-24,27H,14-18H2,1-3H3/t21-,22-,23-,24-/m0/s1
InChIKeyXIPBKSHDLSBBBF-ZJZGAYNASA-N
MW438.64 g/mol
LogP3.47
Rot. Bonds4

About (2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol

(2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol (PubChem CID 90681902) has the molecular formula C26H34O4Si and a molecular weight of 438.64 g/mol. Its IUPAC name is (2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol.

Molecular Properties

Compound Name(2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol
PubChem CID90681902
Molecular FormulaC26H34O4Si
Molecular Weight438.64 g/mol
Exact Mass438.22
IUPAC Name(2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol
SMILESCC(C)(C)[Si](O[C@H]1[C@H]2CCC3(OCCO3)[C@H]2C[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-25(2,3)31(19-10-6-4-7-11-19,20-12-8-5-9-13-20)30-24-21-14-15-26(28-16-17-29-26)22(21)18-23(24)27/h4-13,21-24,27H,14-18H2,1-3H3/t21-,22-,23-,24-/m0/s1
InChIKeyXIPBKSHDLSBBBF-ZJZGAYNASA-N
XLogP3.47
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol?
The IUPAC name of (2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol (CID 90681902) is (2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol.
What is the SMILES notation for (2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol?
The canonical SMILES for (2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol is CC(C)(C)[Si](O[C@H]1[C@H]2CCC3(OCCO3)[C@H]2C[C@@H]1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol?
The InChIKey is XIPBKSHDLSBBBF-ZJZGAYNASA-N. The full InChI is InChI=1S/C26H34O4Si/c1-25(2,3)31(19-10-6-4-7-11-19,20-12-8-5-9-13-20)30-24-21-14-15-26(28-16-17-29-26)22(21)18-23(24)27/h4-13,21-24,27H,14-18H2,1-3H3/t21-,22-,23-,24-/m0/s1.
What are the key properties of (2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol?
(2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol has a molecular weight of 438.64 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3'S,3'aS,6'aS)-3'-[tert-butyl(diphenyl)silyl]oxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-ol is sourced from PubChem (CID 90681902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).