(7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one

C25H40O4Si — CID 102168649

IUPAC(7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one
SMILESC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/CC(OCc2ccccc2)CCC(=O)O1
InChIInChI=1S/C25H40O4Si/c1-20-18-23(29-30(5,6)25(2,3)4)15-11-10-14-22(16-17-24(26)28-20)27-19-21-12-8-7-9-13-21/h7-13,20,22-23H,14-19H2,1-6H3/b11-10+/t20-,22?,23-/m0/s1
InChIKeyIVQMDKQNJLKFSG-ASLBVFGFSA-N
MW432.68 g/mol
LogP6.41
Rot. Bonds5

About (7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one

(7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one (PubChem CID 102168649) has the molecular formula C25H40O4Si and a molecular weight of 432.68 g/mol. Its IUPAC name is (7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one.

Molecular Properties

Compound Name(7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one
PubChem CID102168649
Molecular FormulaC25H40O4Si
Molecular Weight432.68 g/mol
Exact Mass432.27
IUPAC Name(7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one
SMILESC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/CC(OCc2ccccc2)CCC(=O)O1
InChIInChI=1S/C25H40O4Si/c1-20-18-23(29-30(5,6)25(2,3)4)15-11-10-14-22(16-17-24(26)28-20)27-19-21-12-8-7-9-13-21/h7-13,20,22-23H,14-19H2,1-6H3/b11-10+/t20-,22?,23-/m0/s1
InChIKeyIVQMDKQNJLKFSG-ASLBVFGFSA-N
XLogP6.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.68
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-phenylmethoxycyclohexyl]oxy-dimethylsilane
CID 67591786
(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol
CID 101116684
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975
5-phenylmethoxyoxolan-2-one
CID 67674906
(2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10720985
(5S)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one
CID 102262809
2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexylidene]ethoxy-tert-butyl-dimethylsilane
CID 146028802
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
(5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one
CID 135011475
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
(2S,4S)-2-methyl-4-phenylmethoxyoxolane
CID 25180326
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130

Frequently Asked Questions

What is the IUPAC name of (7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one?
The IUPAC name of (7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one (CID 102168649) is (7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one.
What is the SMILES notation for (7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one?
The canonical SMILES for (7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one is C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/CC(OCc2ccccc2)CCC(=O)O1.
What is the InChIKey of (7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one?
The InChIKey is IVQMDKQNJLKFSG-ASLBVFGFSA-N. The full InChI is InChI=1S/C25H40O4Si/c1-20-18-23(29-30(5,6)25(2,3)4)15-11-10-14-22(16-17-24(26)28-20)27-19-21-12-8-7-9-13-21/h7-13,20,22-23H,14-19H2,1-6H3/b11-10+/t20-,22?,23-/m0/s1.
What are the key properties of (7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one?
(7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one has a molecular weight of 432.68 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one is sourced from PubChem (CID 102168649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).