[(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane

C21H38O3Si — CID 135020490

IUPAC[(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)C2=CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C21H38O3Si/c1-18(2,3)25(7,8)24-17-11-9-10-16-19(4,5)21(22-14-15-23-21)13-12-20(16,17)6/h10,17H,9,11-15H2,1-8H3/t17-,20-/m0/s1
InChIKeyNCTQMUYJCPDPGS-PXNSSMCTSA-N
MW366.62 g/mol
LogP5.67
Rot. Bonds2

About [(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane

[(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 135020490) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is [(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane
PubChem CID135020490
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name[(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)C2=CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C21H38O3Si/c1-18(2,3)25(7,8)24-17-11-9-10-16-19(4,5)21(22-14-15-23-21)13-12-20(16,17)6/h10,17H,9,11-15H2,1-8H3/t17-,20-/m0/s1
InChIKeyNCTQMUYJCPDPGS-PXNSSMCTSA-N
XLogP5.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane (CID 135020490) is [(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane is CC1(C)C2=CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC12OCCO2.
What is the InChIKey of [(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is NCTQMUYJCPDPGS-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-18(2,3)25(7,8)24-17-11-9-10-16-19(4,5)21(22-14-15-23-21)13-12-20(16,17)6/h10,17H,9,11-15H2,1-8H3/t17-,20-/m0/s1.
What are the key properties of [(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane?
[(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 366.62 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydro-1H-naphthalene]-1'-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 135020490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).