(2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one

C20H42O4Si2 — CID 11165563

IUPAC(2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one
SMILESC[C@@H]1C(=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4Si2/c1-14-15(23-25(8,9)19(2,3)4)12-13-16(18(22)17(14)21)24-26(10,11)20(5,6)7/h14-16,18,22H,12-13H2,1-11H3/t14-,15-,16+,18-/m0/s1
InChIKeyRVSRUYXGQBCVEN-CUSZFKRNSA-N
MW402.72 g/mol
LogP5.13
Rot. Bonds4

About (2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one

(2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one (PubChem CID 11165563) has the molecular formula C20H42O4Si2 and a molecular weight of 402.72 g/mol. Its IUPAC name is (2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one.

Molecular Properties

Compound Name(2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one
PubChem CID11165563
Molecular FormulaC20H42O4Si2
Molecular Weight402.72 g/mol
Exact Mass402.26
IUPAC Name(2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one
SMILESC[C@@H]1C(=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4Si2/c1-14-15(23-25(8,9)19(2,3)4)12-13-16(18(22)17(14)21)24-26(10,11)20(5,6)7/h14-16,18,22H,12-13H2,1-11H3/t14-,15-,16+,18-/m0/s1
InChIKeyRVSRUYXGQBCVEN-CUSZFKRNSA-N
XLogP5.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.72
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5,10,14,15-Pentahydroxy-12,16-dimethylicosan-3-one
CID 54433388
(2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one
CID 11028171
(1S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylhexan-2-one
CID 13545761
(1S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3,5-dimethylhexan-2-one
CID 13545766
(2S,4R,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2,4-dimethylheptan-3-one
CID 16070597
(3R,4S,5R,7S)-5-methyl-3,4-bis(triethylsilyloxy)-7-trimethylsilyloxyoctan-2-one
CID 24898007
(3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one
CID 53483885
(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one
CID 134870488
(2S,3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,7-dimethyl-2-triethylsilyl-8-triethylsilyloxydecan-4-one
CID 162397163
(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-1-hydroxypentan-3-one
CID 10495499
(2R,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 9982359
(2R,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 10344250

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one?
The IUPAC name of (2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one (CID 11165563) is (2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one.
What is the SMILES notation for (2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one?
The canonical SMILES for (2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one is C[C@@H]1C(=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one?
The InChIKey is RVSRUYXGQBCVEN-CUSZFKRNSA-N. The full InChI is InChI=1S/C20H42O4Si2/c1-14-15(23-25(8,9)19(2,3)4)12-13-16(18(22)17(14)21)24-26(10,11)20(5,6)7/h14-16,18,22H,12-13H2,1-11H3/t14-,15-,16+,18-/m0/s1.
What are the key properties of (2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one?
(2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one has a molecular weight of 402.72 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one is sourced from PubChem (CID 11165563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).