(5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one

C30H58O5Si2 — CID 102362432

IUPAC(5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one
SMILESCC1(C)CCCC2(COC(=O)C3C[C@H](CCO[Si](C)(C)C(C)(C)C)CC(O)C32)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O5Si2/c1-27(2,3)36(9,10)34-17-14-21-18-22-24(23(31)19-21)30(20-33-25(22)32)16-13-15-29(7,8)26(30)35-37(11,12)28(4,5)6/h21-24,26,31H,13-20H2,1-12H3/t21-,22?,23?,24?,26?,30?/m0/s1
InChIKeyGRHKGWNBMUXGBG-WGMXUADASA-N
MW554.96 g/mol
LogP7.55
Rot. Bonds6

About (5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one

(5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one (PubChem CID 102362432) has the molecular formula C30H58O5Si2 and a molecular weight of 554.96 g/mol. Its IUPAC name is (5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name(5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one
PubChem CID102362432
Molecular FormulaC30H58O5Si2
Molecular Weight554.96 g/mol
Exact Mass554.38
IUPAC Name(5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one
SMILESCC1(C)CCCC2(COC(=O)C3C[C@H](CCO[Si](C)(C)C(C)(C)C)CC(O)C32)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O5Si2/c1-27(2,3)36(9,10)34-17-14-21-18-22-24(23(31)19-21)30(20-33-25(22)32)16-13-15-29(7,8)26(30)35-37(11,12)28(4,5)6/h21-24,26,31H,13-20H2,1-12H3/t21-,22?,23?,24?,26?,30?/m0/s1
InChIKeyGRHKGWNBMUXGBG-WGMXUADASA-N
XLogP7.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one with MolForge

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Related Compounds

(6R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,10-dimethyl-2-oxaspiro[5.5]undecan-3-one
CID 56595472
[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexyl]methanol
CID 140982899
cis-(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexan-1-one
CID 91867075
(4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one
CID 11088211
(1R,4R,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 10643760
(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one
CID 11335113
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxolan-2-one
CID 71762485
[(1S,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentyl] methanesulfonate
CID 89190254
tert-butyl-[[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]methoxy]-dimethylsilane
CID 102362431
2,6-bis[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexan-1-one
CID 10928807
tert-butyl-dimethyl-[2-[1-(4-nitrophenyl)piperidin-4-yl]ethoxy]silane
CID 176705511
tert-butyl-dimethyl-[2-(4-nitrocyclohex-3-en-1-yl)ethoxy]silane
CID 175866159

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one?
The IUPAC name of (5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one (CID 102362432) is (5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one.
What is the SMILES notation for (5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one?
The canonical SMILES for (5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one is CC1(C)CCCC2(COC(=O)C3C[C@H](CCO[Si](C)(C)C(C)(C)C)CC(O)C32)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one?
The InChIKey is GRHKGWNBMUXGBG-WGMXUADASA-N. The full InChI is InChI=1S/C30H58O5Si2/c1-27(2,3)36(9,10)34-17-14-21-18-22-24(23(31)19-21)30(20-33-25(22)32)16-13-15-29(7,8)26(30)35-37(11,12)28(4,5)6/h21-24,26,31H,13-20H2,1-12H3/t21-,22?,23?,24?,26?,30?/m0/s1.
What are the key properties of (5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one?
(5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one has a molecular weight of 554.96 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one is sourced from PubChem (CID 102362432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).