(4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one

C17H33IO4Si — CID 10527781

IUPAC(4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one
SMILESCC[C@@H](I)[C@@H]1OC(=O)O[C@@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C17H33IO4Si/c1-9-13(18)15-12(3)14(21-16(19)22-15)11(2)10-20-23(7,8)17(4,5)6/h11-15H,9-10H2,1-8H3/t11-,12-,13-,14+,15-/m1/s1
InChIKeyCDCVWEYIFFOFIP-ARILJUKYSA-N
MW456.44 g/mol
LogP5.40
Rot. Bonds6

About (4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one

(4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one (PubChem CID 10527781) has the molecular formula C17H33IO4Si and a molecular weight of 456.44 g/mol. Its IUPAC name is (4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one
PubChem CID10527781
Molecular FormulaC17H33IO4Si
Molecular Weight456.44 g/mol
Exact Mass456.12
IUPAC Name(4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one
SMILESCC[C@@H](I)[C@@H]1OC(=O)O[C@@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C17H33IO4Si/c1-9-13(18)15-12(3)14(21-16(19)22-15)11(2)10-20-23(7,8)17(4,5)6/h11-15H,9-10H2,1-8H3/t11-,12-,13-,14+,15-/m1/s1
InChIKeyCDCVWEYIFFOFIP-ARILJUKYSA-N
XLogP5.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one?
The IUPAC name of (4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one (CID 10527781) is (4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one.
What is the SMILES notation for (4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one?
The canonical SMILES for (4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one is CC[C@@H](I)[C@@H]1OC(=O)O[C@@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one?
The InChIKey is CDCVWEYIFFOFIP-ARILJUKYSA-N. The full InChI is InChI=1S/C17H33IO4Si/c1-9-13(18)15-12(3)14(21-16(19)22-15)11(2)10-20-23(7,8)17(4,5)6/h11-15H,9-10H2,1-8H3/t11-,12-,13-,14+,15-/m1/s1.
What are the key properties of (4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one?
(4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one has a molecular weight of 456.44 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[(1R)-1-iodopropyl]-5-methyl-1,3-dioxan-2-one is sourced from PubChem (CID 10527781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).