(5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one

C23H44O3Si — CID 10596921

IUPAC(5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one
SMILESCCCCCCCCCC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)O1
InChIInChI=1S/C23H44O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-21(20-18-19-22(24)25-20)26-27(5,6)23(2,3)4/h16-17,20-21H,7-15,18-19H2,1-6H3/b17-16+/t20-,21-/m0/s1
InChIKeyPRYVSVYXKIXUOF-HNNKUNPJSA-N
MW396.69 g/mol
LogP7.17
Rot. Bonds13

About (5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one

(5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one (PubChem CID 10596921) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is (5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one
PubChem CID10596921
Molecular FormulaC23H44O3Si
Molecular Weight396.69 g/mol
Exact Mass396.31
IUPAC Name(5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one
SMILESCCCCCCCCCC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)O1
InChIInChI=1S/C23H44O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-21(20-18-19-22(24)25-20)26-27(5,6)23(2,3)4/h16-17,20-21H,7-15,18-19H2,1-6H3/b17-16+/t20-,21-/m0/s1
InChIKeyPRYVSVYXKIXUOF-HNNKUNPJSA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11785884
(2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 57326434
[(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate
CID 154708344
(5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oxolan-2-one
CID 154709334
(5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one
CID 154709337
2-[(E)-1-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-3,3a,6,7,8,8a-hexahydro-2H-furo[3,2-b]oxepin-5-one
CID 5388218
12-(5-Ethyl-2-tetrahydrofuranyl)-12-trimethylsilyloxy-9(Z)-dodecenoic acid,methyl ester
CID 5366685
12-(5-Ethyl-2-tetrahydrofuranyl)-7,12-bis(trimethylsilyloxy)-9(Z)-dodecenoic acid,methyl ester
CID 5376673
4,4-Bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 144108295
(5R)-5-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]oxolan-2-one
CID 162466811
2-[1-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-3,3a,6,7,8,8a-hexahydro-2H-furo[3,2-b]oxepin-5-one
CID 365794
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate
CID 10003495

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one (CID 10596921) is (5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one is CCCCCCCCCC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)O1.
What is the InChIKey of (5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one?
The InChIKey is PRYVSVYXKIXUOF-HNNKUNPJSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-21(20-18-19-22(24)25-20)26-27(5,6)23(2,3)4/h16-17,20-21H,7-15,18-19H2,1-6H3/b17-16+/t20-,21-/m0/s1.
What are the key properties of (5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one?
(5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one has a molecular weight of 396.69 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxytridec-2-enyl]oxolan-2-one is sourced from PubChem (CID 10596921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).