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

C23H42O4Si — CID 22816317

IUPAC(1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
SMILESCCCCCC(/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/C23H42O4Si/c1-7-8-9-10-17(27-28(5,6)22(2,3)4)11-12-18-19-16-23(25-13-14-26-23)20(19)15-21(18)24/h11-12,17-21,24H,7-10,13-16H2,1-6H3/b12-11+/t17?,18-,19-,20+,21-/m0/s1
InChIKeyXVPCFPJGGQRAKE-YNOORMEESA-N
MW410.67 g/mol
LogP5.27
Rot. Bonds8

About (1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-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]oxyoct-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol (PubChem CID 22816317) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is (1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-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]oxyoct-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
PubChem CID22816317
Molecular FormulaC23H42O4Si
Molecular Weight410.67 g/mol
Exact Mass410.29
IUPAC Name(1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
SMILESCCCCCC(/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/C23H42O4Si/c1-7-8-9-10-17(27-28(5,6)22(2,3)4)11-12-18-19-16-23(25-13-14-26-23)20(19)15-21(18)24/h11-12,17-21,24H,7-10,13-16H2,1-6H3/b12-11+/t17?,18-,19-,20+,21-/m0/s1
InChIKeyXVPCFPJGGQRAKE-YNOORMEESA-N
XLogP5.27
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 55.27
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]oxyoct-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]oxyoct-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol (CID 22816317) is (1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-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]oxyoct-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]oxyoct-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol is CCCCCC(/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]oxyoct-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
The InChIKey is XVPCFPJGGQRAKE-YNOORMEESA-N. The full InChI is InChI=1S/C23H42O4Si/c1-7-8-9-10-17(27-28(5,6)22(2,3)4)11-12-18-19-16-23(25-13-14-26-23)20(19)15-21(18)24/h11-12,17-21,24H,7-10,13-16H2,1-6H3/b12-11+/t17?,18-,19-,20+,21-/m0/s1.
What are the key properties of (1'S,2'S,3'S,5'R)-2'-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-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]oxyoct-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol has a molecular weight of 410.67 g/mol, XLogP of 5.27, 8 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]oxyoct-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol is sourced from PubChem (CID 22816317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).