(3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one

C22H33NO4S2Si — CID 102325266

IUPAC(3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](O)N(CCCC3([Si](C)(C)c4ccccc4)SCCCS3)C(=O)[C@@H]2O1
InChIInChI=1S/C22H33NO4S2Si/c1-21(2)26-17-18(27-21)20(25)23(19(17)24)13-8-12-22(28-14-9-15-29-22)30(3,4)16-10-6-5-7-11-16/h5-7,10-11,17-19,24H,8-9,12-15H2,1-4H3/t17-,18+,19+/m0/s1
InChIKeyDVTPQKCCHPJOBJ-IPMKNSEASA-N
MW467.73 g/mol
LogP3.17
Rot. Bonds6

About (3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one

(3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one (PubChem CID 102325266) has the molecular formula C22H33NO4S2Si and a molecular weight of 467.73 g/mol. Its IUPAC name is (3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
PubChem CID102325266
Molecular FormulaC22H33NO4S2Si
Molecular Weight467.73 g/mol
Exact Mass467.16
IUPAC Name(3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](O)N(CCCC3([Si](C)(C)c4ccccc4)SCCCS3)C(=O)[C@@H]2O1
InChIInChI=1S/C22H33NO4S2Si/c1-21(2)26-17-18(27-21)20(25)23(19(17)24)13-8-12-22(28-14-9-15-29-22)30(3,4)16-10-6-5-7-11-16/h5-7,10-11,17-19,24H,8-9,12-15H2,1-4H3/t17-,18+,19+/m0/s1
InChIKeyDVTPQKCCHPJOBJ-IPMKNSEASA-N
XLogP3.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.73
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one with MolForge

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Related Compounds

[(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate
CID 23624448

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one?
The IUPAC name of (3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one (CID 102325266) is (3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one?
The canonical SMILES for (3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one is CC1(C)O[C@@H]2[C@@H](O)N(CCCC3([Si](C)(C)c4ccccc4)SCCCS3)C(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one?
The InChIKey is DVTPQKCCHPJOBJ-IPMKNSEASA-N. The full InChI is InChI=1S/C22H33NO4S2Si/c1-21(2)26-17-18(27-21)20(25)23(19(17)24)13-8-12-22(28-14-9-15-29-22)30(3,4)16-10-6-5-7-11-16/h5-7,10-11,17-19,24H,8-9,12-15H2,1-4H3/t17-,18+,19+/m0/s1.
What are the key properties of (3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one?
(3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one has a molecular weight of 467.73 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one is sourced from PubChem (CID 102325266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).