(6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one

C27H39NO4SSi — CID 135012281

IUPAC(6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one
SMILESCC#C[C@@H]1C(C)=C(O[Si](C)(C)C(C)(C)C)CC[C@@]12CCCN(S(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C27H39NO4SSi/c1-9-11-23-21(3)24(32-34(7,8)26(4,5)6)16-18-27(23)17-10-19-28(25(27)29)33(30,31)22-14-12-20(2)13-15-22/h12-15,23H,10,16-19H2,1-8H3/t23-,27+/m1/s1
InChIKeyDPOKZXKIKHZHSB-KCWPFWIISA-N
MW501.77 g/mol
LogP6.02
Rot. Bonds4

About (6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one

(6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one (PubChem CID 135012281) has the molecular formula C27H39NO4SSi and a molecular weight of 501.77 g/mol. Its IUPAC name is (6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one.

Molecular Properties

Compound Name(6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one
PubChem CID135012281
Molecular FormulaC27H39NO4SSi
Molecular Weight501.77 g/mol
Exact Mass501.24
IUPAC Name(6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one
SMILESCC#C[C@@H]1C(C)=C(O[Si](C)(C)C(C)(C)C)CC[C@@]12CCCN(S(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C27H39NO4SSi/c1-9-11-23-21(3)24(32-34(7,8)26(4,5)6)16-18-27(23)17-10-19-28(25(27)29)33(30,31)22-14-12-20(2)13-15-22/h12-15,23H,10,16-19H2,1-8H3/t23-,27+/m1/s1
InChIKeyDPOKZXKIKHZHSB-KCWPFWIISA-N
XLogP6.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.77
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol
CID 11421214
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylsulfanylpiperidin-2-one
CID 10248904
(5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one
CID 135066684
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 102585686
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane
CID 11227146
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238
trimethyl-[(E)-[3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-ylidene]methyl]silane
CID 102434471
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
(E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile
CID 11143971

Frequently Asked Questions

What is the IUPAC name of (6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one?
The IUPAC name of (6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one (CID 135012281) is (6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one.
What is the SMILES notation for (6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one?
The canonical SMILES for (6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one is CC#C[C@@H]1C(C)=C(O[Si](C)(C)C(C)(C)C)CC[C@@]12CCCN(S(=O)(=O)c1ccc(C)cc1)C2=O.
What is the InChIKey of (6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one?
The InChIKey is DPOKZXKIKHZHSB-KCWPFWIISA-N. The full InChI is InChI=1S/C27H39NO4SSi/c1-9-11-23-21(3)24(32-34(7,8)26(4,5)6)16-18-27(23)17-10-19-28(25(27)29)33(30,31)22-14-12-20(2)13-15-22/h12-15,23H,10,16-19H2,1-8H3/t23-,27+/m1/s1.
What are the key properties of (6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one?
(6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one has a molecular weight of 501.77 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one is sourced from PubChem (CID 135012281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).