[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate

C19H36O6SSi2 — CID 71482457

IUPAC[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate
SMILESC=CC[C@@]1(O[Si](C)(C)C)C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C19H36O6SSi2/c1-11-14-19(25-27(6,7)8)16(20)13-12-15(17(19)23-26(5,21)22)24-28(9,10)18(2,3)4/h11-13,15,17H,1,14H2,2-10H3/t15-,17+,19+/m0/s1
InChIKeyMKBCRCBHKLPBMJ-KVSKMBFKSA-N
MW448.73 g/mol
LogP4.03
Rot. Bonds8

About [(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate

[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate (PubChem CID 71482457) has the molecular formula C19H36O6SSi2 and a molecular weight of 448.73 g/mol. Its IUPAC name is [(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate
PubChem CID71482457
Molecular FormulaC19H36O6SSi2
Molecular Weight448.73 g/mol
Exact Mass448.18
IUPAC Name[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate
SMILESC=CC[C@@]1(O[Si](C)(C)C)C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C19H36O6SSi2/c1-11-14-19(25-27(6,7)8)16(20)13-12-15(17(19)23-26(5,21)22)24-28(9,10)18(2,3)4/h11-13,15,17H,1,14H2,2-10H3/t15-,17+,19+/m0/s1
InChIKeyMKBCRCBHKLPBMJ-KVSKMBFKSA-N
XLogP4.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.73
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate with MolForge

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Related Compounds

(4R,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11576727
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one
CID 11973980
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one
CID 135010345
(4S,5S,6S)-6-prop-2-enyl-4,5,6-tris(trimethylsilyloxy)cyclohex-2-en-1-one
CID 71482458
(4S,5S,6S)-6-prop-2-enyl-4,5-bis(triethylsilyloxy)-6-trimethylsilyloxycyclohex-2-en-1-one
CID 71482460
(4S,5R,6S)-6-prop-2-enyl-4,5,6-tris(trimethylsilyloxy)cyclohex-2-en-1-one
CID 71482595
[(1S,2S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] methanesulfonate
CID 101855028

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate?
The IUPAC name of [(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate (CID 71482457) is [(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate.
What is the SMILES notation for [(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate?
The canonical SMILES for [(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate is C=CC[C@@]1(O[Si](C)(C)C)C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate?
The InChIKey is MKBCRCBHKLPBMJ-KVSKMBFKSA-N. The full InChI is InChI=1S/C19H36O6SSi2/c1-11-14-19(25-27(6,7)8)16(20)13-12-15(17(19)23-26(5,21)22)24-28(9,10)18(2,3)4/h11-13,15,17H,1,14H2,2-10H3/t15-,17+,19+/m0/s1.
What are the key properties of [(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate?
[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate has a molecular weight of 448.73 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate is sourced from PubChem (CID 71482457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).