(1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one

C23H44O3Si2 — CID 101188376

IUPAC(1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@H]([Si](C)(C)C(C)(C)C)[C@H]2CCCC[C@@H]1C(=O)C2O
InChIInChI=1S/C23H44O3Si2/c1-22(2,3)27(7,8)19-15-18(26-28(9,10)23(4,5)6)16-13-11-12-14-17(19)21(25)20(16)24/h15-17,19,21,25H,11-14H2,1-10H3/t16-,17+,19-,21?/m0/s1
InChIKeyHGLGYEODTHWCQC-JHTMLUGLSA-N
MW424.77 g/mol
LogP6.52
Rot. Bonds3

About (1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one

(1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one (PubChem CID 101188376) has the molecular formula C23H44O3Si2 and a molecular weight of 424.77 g/mol. Its IUPAC name is (1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one.

Molecular Properties

Compound Name(1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one
PubChem CID101188376
Molecular FormulaC23H44O3Si2
Molecular Weight424.77 g/mol
Exact Mass424.28
IUPAC Name(1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@H]([Si](C)(C)C(C)(C)C)[C@H]2CCCC[C@@H]1C(=O)C2O
InChIInChI=1S/C23H44O3Si2/c1-22(2,3)27(7,8)19-15-18(26-28(9,10)23(4,5)6)16-13-11-12-14-17(19)21(25)20(16)24/h15-17,19,21,25H,11-14H2,1-10H3/t16-,17+,19-,21?/m0/s1
InChIKeyHGLGYEODTHWCQC-JHTMLUGLSA-N
XLogP6.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.77
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one
CID 102463309
(4R)-2,10-dihydroxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one
CID 134994749
S-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] ethanethioate
CID 15414680
tert-butyl-dimethyl-[(3R,6R)-3-methyl-6-propan-2-ylcyclohexen-1-yl]oxysilane
CID 100917080
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
[2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane
CID 101225453
2-[tert-butyl(dimethyl)silyl]oxy-7-prop-1-en-2-ylbicyclo[2.2.1]hept-2-en-7-ol
CID 102565685
(3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol
CID 90682025
(3S,4S,10R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methyloxecan-2-ol
CID 11384956
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490
3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclobut-3-ene-1,2-dione
CID 59805381
(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one
CID 10548021

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one?
The IUPAC name of (1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one (CID 101188376) is (1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one.
What is the SMILES notation for (1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one?
The canonical SMILES for (1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one is CC(C)(C)[Si](C)(C)OC1=C[C@H]([Si](C)(C)C(C)(C)C)[C@H]2CCCC[C@@H]1C(=O)C2O.
What is the InChIKey of (1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one?
The InChIKey is HGLGYEODTHWCQC-JHTMLUGLSA-N. The full InChI is InChI=1S/C23H44O3Si2/c1-22(2,3)27(7,8)19-15-18(26-28(9,10)23(4,5)6)16-13-11-12-14-17(19)21(25)20(16)24/h15-17,19,21,25H,11-14H2,1-10H3/t16-,17+,19-,21?/m0/s1.
What are the key properties of (1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one?
(1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one has a molecular weight of 424.77 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one is sourced from PubChem (CID 101188376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).