3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one

C26H50O7Si2 — CID 11734161

IUPAC3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one
SMILESCC[Si](CC)(CC)O[C@@H](C[C@@H](O[Si](CC)(CC)CC)C1(CO)COC(C)(C)OC1)C1=CC(=O)OC1
InChIInChI=1S/C26H50O7Si2/c1-9-34(10-2,11-3)32-22(21-15-24(28)29-17-21)16-23(33-35(12-4,13-5)14-6)26(18-27)19-30-25(7,8)31-20-26/h15,22-23,27H,9-14,16-20H2,1-8H3/t22-,23+/m0/s1
InChIKeyTZFNGHJRWYEMQF-XZOQPEGZSA-N
MW530.85 g/mol
LogP5.40
Rot. Bonds15

About 3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one

3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one (PubChem CID 11734161) has the molecular formula C26H50O7Si2 and a molecular weight of 530.85 g/mol. Its IUPAC name is 3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one
PubChem CID11734161
Molecular FormulaC26H50O7Si2
Molecular Weight530.85 g/mol
Exact Mass530.31
IUPAC Name3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one
SMILESCC[Si](CC)(CC)O[C@@H](C[C@@H](O[Si](CC)(CC)CC)C1(CO)COC(C)(C)OC1)C1=CC(=O)OC1
InChIInChI=1S/C26H50O7Si2/c1-9-34(10-2,11-3)32-22(21-15-24(28)29-17-21)16-23(33-35(12-4,13-5)14-6)26(18-27)19-30-25(7,8)31-20-26/h15,22-23,27H,9-14,16-20H2,1-8H3/t22-,23+/m0/s1
InChIKeyTZFNGHJRWYEMQF-XZOQPEGZSA-N
XLogP5.40
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.85
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one?
The IUPAC name of 3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one (CID 11734161) is 3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one?
The canonical SMILES for 3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one is CC[Si](CC)(CC)O[C@@H](C[C@@H](O[Si](CC)(CC)CC)C1(CO)COC(C)(C)OC1)C1=CC(=O)OC1.
What is the InChIKey of 3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one?
The InChIKey is TZFNGHJRWYEMQF-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H50O7Si2/c1-9-34(10-2,11-3)32-22(21-15-24(28)29-17-21)16-23(33-35(12-4,13-5)14-6)26(18-27)19-30-25(7,8)31-20-26/h15,22-23,27H,9-14,16-20H2,1-8H3/t22-,23+/m0/s1.
What are the key properties of 3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one?
3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one has a molecular weight of 530.85 g/mol, XLogP of 5.40, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one is sourced from PubChem (CID 11734161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).