(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one

C18H30O4Si — CID 11002257

IUPAC(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(=O)C=C[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C18H30O4Si/c1-17(2,3)23(4,5)22-15-13(19)9-10-14-16(15)21-18(20-14)11-7-6-8-12-18/h9-10,14-16H,6-8,11-12H2,1-5H3/t14-,15-,16-/m0/s1
InChIKeyBZTMRLIGMMZHJT-JYJNAYRXSA-N
MW338.52 g/mol
LogP3.96
Rot. Bonds2

About (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one

(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one (PubChem CID 11002257) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
PubChem CID11002257
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Name(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(=O)C=C[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C18H30O4Si/c1-17(2,3)23(4,5)22-15-13(19)9-10-14-16(15)21-18(20-14)11-7-6-8-12-18/h9-10,14-16H,6-8,11-12H2,1-5H3/t14-,15-,16-/m0/s1
InChIKeyBZTMRLIGMMZHJT-JYJNAYRXSA-N
XLogP3.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one with MolForge

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Related Compounds

(3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808402
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10002445
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 14679840
(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-one
CID 101576209
(2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135024283
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(3aR,7aR)-3a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808406
(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10447431
(3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
CID 10639860
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10784895
(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 11015010
(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 11120083

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
The IUPAC name of (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one (CID 11002257) is (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one.
What is the SMILES notation for (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
The canonical SMILES for (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one is CC(C)(C)[Si](C)(C)O[C@H]1C(=O)C=C[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
The InChIKey is BZTMRLIGMMZHJT-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H30O4Si/c1-17(2,3)23(4,5)22-15-13(19)9-10-14-16(15)21-18(20-14)11-7-6-8-12-18/h9-10,14-16H,6-8,11-12H2,1-5H3/t14-,15-,16-/m0/s1.
What are the key properties of (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one has a molecular weight of 338.52 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one is sourced from PubChem (CID 11002257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).