(1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

C28H45F3O5Si — CID 70403913

IUPAC(1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCC1[C@@H]2[C@@H](C#C[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@H](O)CC[C@]2(OCC(F)(F)F)C12OCCO2
InChIInChI=1S/C28H45F3O5Si/c1-19-24-21(12-13-23(20-10-8-7-9-11-20)36-37(5,6)25(2,3)4)22(32)14-15-26(24,35-18-27(29,30)31)28(19)33-16-17-34-28/h19-24,32H,7-11,14-18H2,1-6H3/t19?,21-,22+,23+,24+,26+/m0/s1
InChIKeyIAGRDANJUKVGJT-FBKGRNDHSA-N
MW546.74 g/mol
LogP6.06
Rot. Bonds5

About (1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

(1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 70403913) has the molecular formula C28H45F3O5Si and a molecular weight of 546.74 g/mol. Its IUPAC name is (1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

Molecular Properties

Compound Name(1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID70403913
Molecular FormulaC28H45F3O5Si
Molecular Weight546.74 g/mol
Exact Mass546.30
IUPAC Name(1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCC1[C@@H]2[C@@H](C#C[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@H](O)CC[C@]2(OCC(F)(F)F)C12OCCO2
InChIInChI=1S/C28H45F3O5Si/c1-19-24-21(12-13-23(20-10-8-7-9-11-20)36-37(5,6)25(2,3)4)22(32)14-15-26(24,35-18-27(29,30)31)28(19)33-16-17-34-28/h19-24,32H,7-11,14-18H2,1-6H3/t19?,21-,22+,23+,24+,26+/m0/s1
InChIKeyIAGRDANJUKVGJT-FBKGRNDHSA-N
XLogP6.06
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The IUPAC name of (1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 70403913) is (1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.
What is the SMILES notation for (1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The canonical SMILES for (1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is CC1[C@@H]2[C@@H](C#C[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@H](O)CC[C@]2(OCC(F)(F)F)C12OCCO2.
What is the InChIKey of (1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is IAGRDANJUKVGJT-FBKGRNDHSA-N. The full InChI is InChI=1S/C28H45F3O5Si/c1-19-24-21(12-13-23(20-10-8-7-9-11-20)36-37(5,6)25(2,3)4)22(32)14-15-26(24,35-18-27(29,30)31)28(19)33-16-17-34-28/h19-24,32H,7-11,14-18H2,1-6H3/t19?,21-,22+,23+,24+,26+/m0/s1.
What are the key properties of (1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
(1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 546.74 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3'R,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 70403913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).