(2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one

C23H44O4Si — CID 71812438

IUPAC(2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one
SMILESCCCCC[C@@H](C)[C@H](C[C@@H](C[C@@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C23H44O4Si/c1-9-10-11-13-18(2)21(25-6)17-20(27-28(7,8)23(3,4)5)16-19-14-12-15-22(24)26-19/h12,15,18-21H,9-11,13-14,16-17H2,1-8H3/t18-,19+,20-,21+/m1/s1
InChIKeyRQGLBSCBFXMNDU-MHTWAQMVSA-N
MW412.69 g/mol
LogP6.26
Rot. Bonds12

About (2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one

(2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one (PubChem CID 71812438) has the molecular formula C23H44O4Si and a molecular weight of 412.69 g/mol. Its IUPAC name is (2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one
PubChem CID71812438
Molecular FormulaC23H44O4Si
Molecular Weight412.69 g/mol
Exact Mass412.30
IUPAC Name(2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one
SMILESCCCCC[C@@H](C)[C@H](C[C@@H](C[C@@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C23H44O4Si/c1-9-10-11-13-18(2)21(25-6)17-20(27-28(7,8)23(3,4)5)16-19-14-12-15-22(24)26-19/h12,15,18-21H,9-11,13-14,16-17H2,1-8H3/t18-,19+,20-,21+/m1/s1
InChIKeyRQGLBSCBFXMNDU-MHTWAQMVSA-N
XLogP6.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.69
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one (CID 71812438) is (2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one is CCCCC[C@@H](C)[C@H](C[C@@H](C[C@@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of (2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one?
The InChIKey is RQGLBSCBFXMNDU-MHTWAQMVSA-N. The full InChI is InChI=1S/C23H44O4Si/c1-9-10-11-13-18(2)21(25-6)17-20(27-28(7,8)23(3,4)5)16-19-14-12-15-22(24)26-19/h12,15,18-21H,9-11,13-14,16-17H2,1-8H3/t18-,19+,20-,21+/m1/s1.
What are the key properties of (2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one?
(2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one has a molecular weight of 412.69 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 71812438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).