(5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione

C28H54O6Si3 — CID 177495281

IUPAC(5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione
SMILESC=C(C)[C@H]1CC(=O)[C@@]2(CC1O[Si](C)(C)C)C(=O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O6Si3/c1-19(2)20-16-23(29)28(17-21(20)33-35(9,10)11)24(34-37(14,15)27(6,7)8)22(32-25(28)30)18-31-36(12,13)26(3,4)5/h20-22,24H,1,16-18H2,2-15H3/t20-,21?,22?,24?,28-/m1/s1
InChIKeyDUZNTDXBHYAHDP-LTVXZZLZSA-N
MW570.99 g/mol
LogP7.09
Rot. Bonds8

About (5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione

(5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione (PubChem CID 177495281) has the molecular formula C28H54O6Si3 and a molecular weight of 570.99 g/mol. Its IUPAC name is (5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione.

Molecular Properties

Compound Name(5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione
PubChem CID177495281
Molecular FormulaC28H54O6Si3
Molecular Weight570.99 g/mol
Exact Mass570.32
IUPAC Name(5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione
SMILESC=C(C)[C@H]1CC(=O)[C@@]2(CC1O[Si](C)(C)C)C(=O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O6Si3/c1-19(2)20-16-23(29)28(17-21(20)33-35(9,10)11)24(34-37(14,15)27(6,7)8)22(32-25(28)30)18-31-36(12,13)26(3,4)5/h20-22,24H,1,16-18H2,2-15H3/t20-,21?,22?,24?,28-/m1/s1
InChIKeyDUZNTDXBHYAHDP-LTVXZZLZSA-N
XLogP7.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.99
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one
CID 140775730
(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-one
CID 15633274
tert-butyl-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 10542271
(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-methyl-4-(pyridin-4-ylmethoxy)oxolan-2-one
CID 167358439
(3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclohexan-1-one
CID 11165096
(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10046713
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxolan-2-one
CID 71762485
(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonan-8-one
CID 10546484
[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate
CID 10695541
(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 71573791
tert-butyl-dimethyl-[2-[2-methyl-4,5-bis(prop-1-en-2-yl)cyclohexen-1-yl]ethoxy]silane
CID 57332924
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 124639963

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione?
The IUPAC name of (5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione (CID 177495281) is (5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione.
What is the SMILES notation for (5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione?
The canonical SMILES for (5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione is C=C(C)[C@H]1CC(=O)[C@@]2(CC1O[Si](C)(C)C)C(=O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione?
The InChIKey is DUZNTDXBHYAHDP-LTVXZZLZSA-N. The full InChI is InChI=1S/C28H54O6Si3/c1-19(2)20-16-23(29)28(17-21(20)33-35(9,10)11)24(34-37(14,15)27(6,7)8)22(32-25(28)30)18-31-36(12,13)26(3,4)5/h20-22,24H,1,16-18H2,2-15H3/t20-,21?,22?,24?,28-/m1/s1.
What are the key properties of (5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione?
(5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione has a molecular weight of 570.99 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione is sourced from PubChem (CID 177495281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).