(1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one

C20H36O3Si — CID 10689364

IUPAC(1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one
SMILESCC1=CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)[C@]1(O)C2(C)C
InChIInChI=1S/C20H36O3Si/c1-14-12-13-15-16(23-24(7,8)18(2,3)4)10-9-11-17(21)20(14,22)19(15,5)6/h12,15-16,22H,9-11,13H2,1-8H3/t15-,16-,20-/m0/s1
InChIKeyKFRPOJWTJMJJDS-FTRWYGJKSA-N
MW352.59 g/mol
LogP4.85
Rot. Bonds2

About (1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one

(1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one (PubChem CID 10689364) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is (1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one.

Molecular Properties

Compound Name(1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one
PubChem CID10689364
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Name(1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one
SMILESCC1=CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)[C@]1(O)C2(C)C
InChIInChI=1S/C20H36O3Si/c1-14-12-13-15-16(23-24(7,8)18(2,3)4)10-9-11-17(21)20(14,22)19(15,5)6/h12,15-16,22H,9-11,13H2,1-8H3/t15-,16-,20-/m0/s1
InChIKeyKFRPOJWTJMJJDS-FTRWYGJKSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
tert-butyl-[[(1R,3R,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl]oxy]-dimethylsilane
CID 99772226
[(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate
CID 99772040
tert-butyl (1S,3Z)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013814
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione
CID 10570034
tert-butyl-[[(5Z)-5-ethylidene-4a-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-dimethylsilane
CID 70005010
(4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10902926
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482
(2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one
CID 102372590
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
[(1Z,3aR,4S,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 11000905

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one?
The IUPAC name of (1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one (CID 10689364) is (1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one.
What is the SMILES notation for (1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one?
The canonical SMILES for (1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one is CC1=CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)[C@]1(O)C2(C)C.
What is the InChIKey of (1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one?
The InChIKey is KFRPOJWTJMJJDS-FTRWYGJKSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-14-12-13-15-16(23-24(7,8)18(2,3)4)10-9-11-17(21)20(14,22)19(15,5)6/h12,15-16,22H,9-11,13H2,1-8H3/t15-,16-,20-/m0/s1.
What are the key properties of (1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one?
(1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one has a molecular weight of 352.59 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one is sourced from PubChem (CID 10689364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).