(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one

C27H38O4Si — CID 56603635

IUPAC(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](c2ccccc2)OC(=O)c2ccccc2CCCC[C@H]1O
InChIInChI=1S/C27H38O4Si/c1-27(2,3)32(4,5)31-25-19-24(21-15-7-6-8-16-21)30-26(29)22-17-11-9-13-20(22)14-10-12-18-23(25)28/h6-9,11,13,15-17,23-25,28H,10,12,14,18-19H2,1-5H3/t23-,24-,25-/m1/s1
InChIKeyFISGWKGPERCJBD-UBFVSLLYSA-N
MW454.68 g/mol
LogP6.45
Rot. Bonds3

About (4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one

(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one (PubChem CID 56603635) has the molecular formula C27H38O4Si and a molecular weight of 454.68 g/mol. Its IUPAC name is (4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one.

Molecular Properties

Compound Name(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one
PubChem CID56603635
Molecular FormulaC27H38O4Si
Molecular Weight454.68 g/mol
Exact Mass454.25
IUPAC Name(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](c2ccccc2)OC(=O)c2ccccc2CCCC[C@H]1O
InChIInChI=1S/C27H38O4Si/c1-27(2,3)32(4,5)31-25-19-24(21-15-7-6-8-16-21)30-26(29)22-17-11-9-13-20(22)14-10-12-18-23(25)28/h6-9,11,13,15-17,23-25,28H,10,12,14,18-19H2,1-5H3/t23-,24-,25-/m1/s1
InChIKeyFISGWKGPERCJBD-UBFVSLLYSA-N
XLogP6.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one with MolForge

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Related Compounds

trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one
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CID 177439885
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylazetidin-2-one
CID 101383304
(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpyrrolidin-2-one
CID 89246042
tert-butyl-dimethyl-[[(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]silane
CID 12061237
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-1-one
CID 101128093
(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylcyclohexan-1-one
CID 101106032
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
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
(1R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-(trityloxymethyl)cyclopentan-1-ol
CID 46928266
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-amine
CID 76789433

Frequently Asked Questions

What is the IUPAC name of (4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one?
The IUPAC name of (4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one (CID 56603635) is (4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one.
What is the SMILES notation for (4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one?
The canonical SMILES for (4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](c2ccccc2)OC(=O)c2ccccc2CCCC[C@H]1O.
What is the InChIKey of (4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one?
The InChIKey is FISGWKGPERCJBD-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H38O4Si/c1-27(2,3)32(4,5)31-25-19-24(21-15-7-6-8-16-21)30-26(29)22-17-11-9-13-20(22)14-10-12-18-23(25)28/h6-9,11,13,15-17,23-25,28H,10,12,14,18-19H2,1-5H3/t23-,24-,25-/m1/s1.
What are the key properties of (4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one?
(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one has a molecular weight of 454.68 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-phenyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one is sourced from PubChem (CID 56603635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).