(1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol

C23H40O4Si — CID 53381846

IUPAC(1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol
SMILESC=C[C@]1(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CCC[C@H]1C[C@@H](OCOC)C=C12
InChIInChI=1S/C23H40O4Si/c1-8-22(24)13-11-20(27-28(6,7)21(2,3)4)23(22)12-9-10-17-14-18(15-19(17)23)26-16-25-5/h8,15,17-18,20,24H,1,9-14,16H2,2-7H3/t17-,18+,20+,22-,23-/m0/s1
InChIKeyDLYAKMWPITZCCL-XDSOEWGTSA-N
MW408.66 g/mol
LogP5.19
Rot. Bonds6

About (1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol

(1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol (PubChem CID 53381846) has the molecular formula C23H40O4Si and a molecular weight of 408.66 g/mol. Its IUPAC name is (1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol.

Molecular Properties

Compound Name(1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol
PubChem CID53381846
Molecular FormulaC23H40O4Si
Molecular Weight408.66 g/mol
Exact Mass408.27
IUPAC Name(1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol
SMILESC=C[C@]1(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CCC[C@H]1C[C@@H](OCOC)C=C12
InChIInChI=1S/C23H40O4Si/c1-8-22(24)13-11-20(27-28(6,7)21(2,3)4)23(22)12-9-10-17-14-18(15-19(17)23)26-16-25-5/h8,15,17-18,20,24H,1,9-14,16H2,2-7H3/t17-,18+,20+,22-,23-/m0/s1
InChIKeyDLYAKMWPITZCCL-XDSOEWGTSA-N
XLogP5.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol?
The IUPAC name of (1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol (CID 53381846) is (1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol.
What is the SMILES notation for (1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol?
The canonical SMILES for (1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol is C=C[C@]1(O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CCC[C@H]1C[C@@H](OCOC)C=C12.
What is the InChIKey of (1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol?
The InChIKey is DLYAKMWPITZCCL-XDSOEWGTSA-N. The full InChI is InChI=1S/C23H40O4Si/c1-8-22(24)13-11-20(27-28(6,7)21(2,3)4)23(22)12-9-10-17-14-18(15-19(17)23)26-16-25-5/h8,15,17-18,20,24H,1,9-14,16H2,2-7H3/t17-,18+,20+,22-,23-/m0/s1.
What are the key properties of (1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol?
(1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol has a molecular weight of 408.66 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol is sourced from PubChem (CID 53381846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).