(3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one

C20H40O4Si2 — CID 25186475

IUPAC(3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C=CC(=O)OC1
InChIInChI=1S/C20H40O4Si2/c1-19(2,3)25(7,8)23-14-13-17(16-11-12-18(21)22-15-16)24-26(9,10)20(4,5)6/h11-12,16-17H,13-15H2,1-10H3/t16-,17-/m0/s1
InChIKeyXGBCRXGHMCTQQQ-IRXDYDNUSA-N
MW400.71 g/mol
LogP5.52
Rot. Bonds7

About (3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one

(3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one (PubChem CID 25186475) has the molecular formula C20H40O4Si2 and a molecular weight of 400.71 g/mol. Its IUPAC name is (3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one
PubChem CID25186475
Molecular FormulaC20H40O4Si2
Molecular Weight400.71 g/mol
Exact Mass400.25
IUPAC Name(3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C=CC(=O)OC1
InChIInChI=1S/C20H40O4Si2/c1-19(2,3)25(7,8)23-14-13-17(16-11-12-18(21)22-15-16)24-26(9,10)20(4,5)6/h11-12,16-17H,13-15H2,1-10H3/t16-,17-/m0/s1
InChIKeyXGBCRXGHMCTQQQ-IRXDYDNUSA-N
XLogP5.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydropyran-6-one
CID 11107972
ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
methyl (E,4R,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate
CID 11290062
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
CID 11825882

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one?
The IUPAC name of (3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one (CID 25186475) is (3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one is CC(C)(C)[Si](C)(C)OCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C=CC(=O)OC1.
What is the InChIKey of (3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one?
The InChIKey is XGBCRXGHMCTQQQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H40O4Si2/c1-19(2,3)25(7,8)23-14-13-17(16-11-12-18(21)22-15-16)24-26(9,10)20(4,5)6/h11-12,16-17H,13-15H2,1-10H3/t16-,17-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one?
(3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one has a molecular weight of 400.71 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 25186475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).