tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate

C22H40O4Si — CID 11718207

IUPACtert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
SMILESC/C1=C/CC(C(=O)OC(C)(C)C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C22H40O4Si/c1-15-11-13-17(20(24)25-21(3,4)5)19(23)16(2)18(14-12-15)26-27(9,10)22(6,7)8/h11,16-18H,12-14H2,1-10H3/b15-11-/t16-,17?,18+/m1/s1
InChIKeyBUNVVQKDONYCOV-MVHWILQRSA-N
MW396.64 g/mol
LogP5.67
Rot. Bonds3

About tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate

tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate (PubChem CID 11718207) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
PubChem CID11718207
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Nametert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
SMILESC/C1=C/CC(C(=O)OC(C)(C)C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C22H40O4Si/c1-15-11-13-17(20(24)25-21(3,4)5)19(23)16(2)18(14-12-15)26-27(9,10)22(6,7)8/h11,16-18H,12-14H2,1-10H3/b15-11-/t16-,17?,18+/m1/s1
InChIKeyBUNVVQKDONYCOV-MVHWILQRSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11372492
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(2S)-4-oxopentan-2-yl]-1-oxacyclododec-9-en-2-one
CID 12000578
tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate
CID 57342058
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 57342229
tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 134831500
[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 134867137
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 134937172
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 135009086
ethyl (4E)-2-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoyl]-5,9-dimethyldeca-4,8-dienoate
CID 135010178
tert-butyl (3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013811

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate (CID 11718207) is tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate is C/C1=C/CC(C(=O)OC(C)(C)C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate?
The InChIKey is BUNVVQKDONYCOV-MVHWILQRSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-15-11-13-17(20(24)25-21(3,4)5)19(23)16(2)18(14-12-15)26-27(9,10)22(6,7)8/h11,16-18H,12-14H2,1-10H3/b15-11-/t16-,17?,18+/m1/s1.
What are the key properties of tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate?
tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate has a molecular weight of 396.64 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate is sourced from PubChem (CID 11718207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).