[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol

C19H34O4Si — CID 100926778

IUPAC[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(CO)=C[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C19H34O4Si/c1-18(2,3)24(4,5)23-16-12-14(13-20)11-15-17(16)22-19(21-15)9-7-6-8-10-19/h11,15-17,20H,6-10,12-13H2,1-5H3/t15-,16+,17-/m0/s1
InChIKeyQWQQZBYFEIWXHZ-BBWFWOEESA-N
MW354.56 g/mol
LogP4.14
Rot. Bonds3

About [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol

[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol (PubChem CID 100926778) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol.

Molecular Properties

Compound Name[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
PubChem CID100926778
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(CO)=C[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C19H34O4Si/c1-18(2,3)24(4,5)23-16-12-14(13-20)11-15-17(16)22-19(21-15)9-7-6-8-10-19/h11,15-17,20H,6-10,12-13H2,1-5H3/t15-,16+,17-/m0/s1
InChIKeyQWQQZBYFEIWXHZ-BBWFWOEESA-N
XLogP4.14
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 10805239
(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,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-6-yl]methyl acetate
CID 44598841
(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
rac-(3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole-4,5-diol
CID 121233016
(1s,4s,5r)-4-(t-Butyldimethylsilyloxy)-5-((s)-1,4-dioxaspiro[4.5]decan-2-yl)cyclohex-2-enol
CID 129712971
(1r,4s,5r)-4-(t-Butyldimethylsilyloxy)-5-((s)-1,4-dioxaspiro[4.5]decan-2-yl)cyclohex-2-enol
CID 129713012
5-(t-Butyldimethylsilanyloxymethyl)-2,2-dimethyl-4,6a-dihydro-3ah-cyclopenta[1,3]dioxol-4-ol
CID 129824909
[(2R,3R,4aS,5R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-6-yl]methyl acetate
CID 135013964
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 135026574
(2E)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethanol
CID 135027282
(E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol
CID 178184627

Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol?
The IUPAC name of [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol (CID 100926778) is [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol.
What is the SMILES notation for [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol?
The canonical SMILES for [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol is CC(C)(C)[Si](C)(C)O[C@@H]1CC(CO)=C[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol?
The InChIKey is QWQQZBYFEIWXHZ-BBWFWOEESA-N. The full InChI is InChI=1S/C19H34O4Si/c1-18(2,3)24(4,5)23-16-12-14(13-20)11-15-17(16)22-19(21-15)9-7-6-8-10-19/h11,15-17,20H,6-10,12-13H2,1-5H3/t15-,16+,17-/m0/s1.
What are the key properties of [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol?
[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol has a molecular weight of 354.56 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol is sourced from PubChem (CID 100926778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).