(2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one

C22H42O3S2Si — CID 11059364

IUPAC(2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one
SMILESCCC(=O)[C@@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H]([C@H](C)C2SCCS2)[C@H]1C
InChIInChI=1S/C22H42O3S2Si/c1-11-17(23)14(2)18-15(3)19(16(4)20-26-12-13-27-20)25-28(24-18,21(5,6)7)22(8,9)10/h14-16,18-20H,11-13H2,1-10H3/t14-,15+,16+,18+,19+/m1/s1
InChIKeyHFFOAKZEDDGNNC-DZBHQSCQSA-N
MW446.80 g/mol
LogP6.51
Rot. Bonds5

About (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one

(2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one (PubChem CID 11059364) has the molecular formula C22H42O3S2Si and a molecular weight of 446.80 g/mol. Its IUPAC name is (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one.

Molecular Properties

Compound Name(2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one
PubChem CID11059364
Molecular FormulaC22H42O3S2Si
Molecular Weight446.80 g/mol
Exact Mass446.23
IUPAC Name(2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one
SMILESCCC(=O)[C@@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H]([C@H](C)C2SCCS2)[C@H]1C
InChIInChI=1S/C22H42O3S2Si/c1-11-17(23)14(2)18-15(3)19(16(4)20-26-12-13-27-20)25-28(24-18,21(5,6)7)22(8,9)10/h14-16,18-20H,11-13H2,1-10H3/t14-,15+,16+,18+,19+/m1/s1
InChIKeyHFFOAKZEDDGNNC-DZBHQSCQSA-N
XLogP6.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.80
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one?
The IUPAC name of (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one (CID 11059364) is (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one.
What is the SMILES notation for (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one?
The canonical SMILES for (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one is CCC(=O)[C@@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H]([C@H](C)C2SCCS2)[C@H]1C.
What is the InChIKey of (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one?
The InChIKey is HFFOAKZEDDGNNC-DZBHQSCQSA-N. The full InChI is InChI=1S/C22H42O3S2Si/c1-11-17(23)14(2)18-15(3)19(16(4)20-26-12-13-27-20)25-28(24-18,21(5,6)7)22(8,9)10/h14-16,18-20H,11-13H2,1-10H3/t14-,15+,16+,18+,19+/m1/s1.
What are the key properties of (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one?
(2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one has a molecular weight of 446.80 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one is sourced from PubChem (CID 11059364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).