(8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol

C19H34O5Si — CID 101465399

IUPAC(8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol
SMILESCC(C)(C)[Si](C)(C)OC[C@]12CC(O)C(O)C=C1CCCC21OCCO1
InChIInChI=1S/C19H34O5Si/c1-17(2,3)25(4,5)24-13-18-12-16(21)15(20)11-14(18)7-6-8-19(18)22-9-10-23-19/h11,15-16,20-21H,6-10,12-13H2,1-5H3/t15?,16?,18-/m1/s1
InChIKeyZDWPIACTJOXLBS-LEOMRAHMSA-N
MW370.56 g/mol
LogP2.97
Rot. Bonds3

About (8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol

(8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol (PubChem CID 101465399) has the molecular formula C19H34O5Si and a molecular weight of 370.56 g/mol. Its IUPAC name is (8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol.

Molecular Properties

Compound Name(8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol
PubChem CID101465399
Molecular FormulaC19H34O5Si
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name(8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol
SMILESCC(C)(C)[Si](C)(C)OC[C@]12CC(O)C(O)C=C1CCCC21OCCO1
InChIInChI=1S/C19H34O5Si/c1-17(2,3)25(4,5)24-13-18-12-16(21)15(20)11-14(18)7-6-8-19(18)22-9-10-23-19/h11,15-16,20-21H,6-10,12-13H2,1-5H3/t15?,16?,18-/m1/s1
InChIKeyZDWPIACTJOXLBS-LEOMRAHMSA-N
XLogP2.97
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
CID 44597666
(2R,3R,4aS,5R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
CID 46180425
(5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol
CID 102276398
(1r,3s,7s,10s,11z,13s,14r)-11-(t-Butyl-dimethylsilyloxymethyl)-5,5,7,14-tetramethyl-4,6-dioxatricyclo[11,4,0,0 3,7]heptadeca-11,15-dien-10-ol
CID 129757540
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol
CID 59582421
(2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
CID 10002600
(2S,5Z,9R,10R,14R)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
CID 10093988
3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol
CID 10095013
(1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one
CID 10648274
CID 10666490
CID 10666490
(4S,4'aS,5'R,8'aS)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one
CID 10835413
(2'S,4'aR,8'R)-8'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol
CID 10937501

Frequently Asked Questions

What is the IUPAC name of (8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol?
The IUPAC name of (8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol (CID 101465399) is (8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol.
What is the SMILES notation for (8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol?
The canonical SMILES for (8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol is CC(C)(C)[Si](C)(C)OC[C@]12CC(O)C(O)C=C1CCCC21OCCO1.
What is the InChIKey of (8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol?
The InChIKey is ZDWPIACTJOXLBS-LEOMRAHMSA-N. The full InChI is InChI=1S/C19H34O5Si/c1-17(2,3)25(4,5)24-13-18-12-16(21)15(20)11-14(18)7-6-8-19(18)22-9-10-23-19/h11,15-16,20-21H,6-10,12-13H2,1-5H3/t15?,16?,18-/m1/s1.
What are the key properties of (8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol?
(8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol has a molecular weight of 370.56 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol is sourced from PubChem (CID 101465399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).