(1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol

C26H48O4Si — CID 22816318

IUPAC(1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
SMILESCCCCCCCCC(/C=C/[C@H]1[C@@H]2CC3(OCCO3)[C@@H]2C[C@@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si/c1-7-8-9-10-11-12-13-20(30-31(5,6)25(2,3)4)14-15-21-22-19-26(28-16-17-29-26)23(22)18-24(21)27/h14-15,20-24,27H,7-13,16-19H2,1-6H3/b15-14+/t20?,21-,22-,23+,24-/m0/s1
InChIKeySPVKCAIYDXMWEG-AELHZUAASA-N
MW452.75 g/mol
LogP6.44
Rot. Bonds11

About (1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol

(1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol (PubChem CID 22816318) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is (1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol.

Molecular Properties

Compound Name(1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
PubChem CID22816318
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Name(1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
SMILESCCCCCCCCC(/C=C/[C@H]1[C@@H]2CC3(OCCO3)[C@@H]2C[C@@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si/c1-7-8-9-10-11-12-13-20(30-31(5,6)25(2,3)4)14-15-21-22-19-26(28-16-17-29-26)23(22)18-24(21)27/h14-15,20-24,27H,7-13,16-19H2,1-6H3/b15-14+/t20?,21-,22-,23+,24-/m0/s1
InChIKeySPVKCAIYDXMWEG-AELHZUAASA-N
XLogP6.44
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
The IUPAC name of (1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol (CID 22816318) is (1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol.
What is the SMILES notation for (1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
The canonical SMILES for (1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol is CCCCCCCCC(/C=C/[C@H]1[C@@H]2CC3(OCCO3)[C@@H]2C[C@@H]1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
The InChIKey is SPVKCAIYDXMWEG-AELHZUAASA-N. The full InChI is InChI=1S/C26H48O4Si/c1-7-8-9-10-11-12-13-20(30-31(5,6)25(2,3)4)14-15-21-22-19-26(28-16-17-29-26)23(22)18-24(21)27/h14-15,20-24,27H,7-13,16-19H2,1-6H3/b15-14+/t20?,21-,22-,23+,24-/m0/s1.
What are the key properties of (1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
(1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol has a molecular weight of 452.75 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol is sourced from PubChem (CID 22816318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).