(4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one

C21H42O3Si2 — CID 10408600

IUPAC(4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C=CC(=O)[C@H]1C
InChIInChI=1S/C21H42O3Si2/c1-11-26(12-2,13-3)24-20-16(4)18(22)14-15-19(17(20)5)23-25(9,10)21(6,7)8/h14-17,19-20H,11-13H2,1-10H3/t16-,17+,19-,20-/m1/s1
InChIKeyMTMQVLGTAPAYFA-PIKOESSRSA-N
MW398.74 g/mol
LogP6.18
Rot. Bonds7

About (4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one

(4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one (PubChem CID 10408600) has the molecular formula C21H42O3Si2 and a molecular weight of 398.74 g/mol. Its IUPAC name is (4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one.

Molecular Properties

Compound Name(4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one
PubChem CID10408600
Molecular FormulaC21H42O3Si2
Molecular Weight398.74 g/mol
Exact Mass398.27
IUPAC Name(4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C=CC(=O)[C@H]1C
InChIInChI=1S/C21H42O3Si2/c1-11-26(12-2,13-3)24-20-16(4)18(22)14-15-19(17(20)5)23-25(9,10)21(6,7)8/h14-17,19-20H,11-13H2,1-10H3/t16-,17+,19-,20-/m1/s1
InChIKeyMTMQVLGTAPAYFA-PIKOESSRSA-N
XLogP6.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one
CID 134967159
(3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one
CID 135019578
(4r,5s)-4-Tert-butyldimethylsilyloxymethyl-5-tert-butyldimethylsilyloxy-cyclohex-2-en-1-one
CID 10690563
4-[Tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-one
CID 14379684
(3R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-[dimethyl(2-methylpropyl)silyl]oxy-2-methylidenecyclopentan-1-one
CID 70502889
(3S)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-[dimethyl(2-methylpropyl)silyl]oxy-2-methylidenecyclopentan-1-one
CID 70503183
4-Tri(propan-2-yl)silyloxycyclohept-2-en-1-one
CID 139985467
(4S)-2-[(E)-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]but-2-enyl]-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclopent-2-en-1-one
CID 173576496
(4R,5S,6S,7S)-4-hydroxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one
CID 10062448
(4R,5S,6S,7S)-4-(methoxymethoxy)-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one
CID 10245976
1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one
CID 11067794
2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one
CID 11101623

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one?
The IUPAC name of (4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one (CID 10408600) is (4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one.
What is the SMILES notation for (4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one?
The canonical SMILES for (4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C=CC(=O)[C@H]1C.
What is the InChIKey of (4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one?
The InChIKey is MTMQVLGTAPAYFA-PIKOESSRSA-N. The full InChI is InChI=1S/C21H42O3Si2/c1-11-26(12-2,13-3)24-20-16(4)18(22)14-15-19(17(20)5)23-25(9,10)21(6,7)8/h14-17,19-20H,11-13H2,1-10H3/t16-,17+,19-,20-/m1/s1.
What are the key properties of (4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one?
(4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one has a molecular weight of 398.74 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one is sourced from PubChem (CID 10408600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).