(3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol

C17H35O6PSi — CID 174150550

IUPAC(3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol
SMILESCOP(=O)(CC1(O)C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2O1)OC
InChIInChI=1S/C17H35O6PSi/c1-12-9-14-13(15(12)23-25(7,8)16(2,3)4)10-17(18,22-14)11-24(19,20-5)21-6/h12-15,18H,9-11H2,1-8H3/t12-,13+,14+,15+,17?/m1/s1
InChIKeyRQJCXFVJILCXTL-GWTPXXFDSA-N
MW394.52 g/mol
LogP4.00
Rot. Bonds6

About (3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol

(3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol (PubChem CID 174150550) has the molecular formula C17H35O6PSi and a molecular weight of 394.52 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol
PubChem CID174150550
Molecular FormulaC17H35O6PSi
Molecular Weight394.52 g/mol
Exact Mass394.19
IUPAC Name(3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol
SMILESCOP(=O)(CC1(O)C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2O1)OC
InChIInChI=1S/C17H35O6PSi/c1-12-9-14-13(15(12)23-25(7,8)16(2,3)4)10-17(18,22-14)11-24(19,20-5)21-6/h12-15,18H,9-11H2,1-8H3/t12-,13+,14+,15+,17?/m1/s1
InChIKeyRQJCXFVJILCXTL-GWTPXXFDSA-N
XLogP4.00
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol?
The IUPAC name of (3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol (CID 174150550) is (3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol?
The canonical SMILES for (3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol is COP(=O)(CC1(O)C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2O1)OC.
What is the InChIKey of (3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol?
The InChIKey is RQJCXFVJILCXTL-GWTPXXFDSA-N. The full InChI is InChI=1S/C17H35O6PSi/c1-12-9-14-13(15(12)23-25(7,8)16(2,3)4)10-17(18,22-14)11-24(19,20-5)21-6/h12-15,18H,9-11H2,1-8H3/t12-,13+,14+,15+,17?/m1/s1.
What are the key properties of (3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol?
(3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol has a molecular weight of 394.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol is sourced from PubChem (CID 174150550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).