[[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate

C17H24O5S — CID 70948744

IUPAC[[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate
SMILESCC(=O)OC(Sc1ccc(C)cc1)[C@H]1C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C17H24O5S/c1-11-5-7-14(8-6-11)23-16(20-12(2)19)15-9-13(10-18)21-17(3,4)22-15/h5-8,13,15-16,18H,9-10H2,1-4H3/t13-,15+,16?/m0/s1
InChIKeyDNDMIJGJEUWNQS-GVJPCGBOSA-N
MW340.44 g/mol
LogP2.88
Rot. Bonds5

About [[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate

[[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate (PubChem CID 70948744) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is [[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate.

Molecular Properties

Compound Name[[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate
PubChem CID70948744
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Name[[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate
SMILESCC(=O)OC(Sc1ccc(C)cc1)[C@H]1C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C17H24O5S/c1-11-5-7-14(8-6-11)23-16(20-12(2)19)15-9-13(10-18)21-17(3,4)22-15/h5-8,13,15-16,18H,9-10H2,1-4H3/t13-,15+,16?/m0/s1
InChIKeyDNDMIJGJEUWNQS-GVJPCGBOSA-N
XLogP2.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate?
The IUPAC name of [[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate (CID 70948744) is [[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate.
What is the SMILES notation for [[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate?
The canonical SMILES for [[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate is CC(=O)OC(Sc1ccc(C)cc1)[C@H]1C[C@@H](CO)OC(C)(C)O1.
What is the InChIKey of [[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate?
The InChIKey is DNDMIJGJEUWNQS-GVJPCGBOSA-N. The full InChI is InChI=1S/C17H24O5S/c1-11-5-7-14(8-6-11)23-16(20-12(2)19)15-9-13(10-18)21-17(3,4)22-15/h5-8,13,15-16,18H,9-10H2,1-4H3/t13-,15+,16?/m0/s1.
What are the key properties of [[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate?
[[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate has a molecular weight of 340.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate is sourced from PubChem (CID 70948744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).