(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate

C23H22O6S — CID 56632344

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
SMILESCC1(C)OCC(COC(=O)Oc2c(-c3ccccc3)sc(-c3ccccc3)c2O)O1
InChIInChI=1S/C23H22O6S/c1-23(2)27-14-17(29-23)13-26-22(25)28-19-18(24)20(15-9-5-3-6-10-15)30-21(19)16-11-7-4-8-12-16/h3-12,17,24H,13-14H2,1-2H3
InChIKeyLJEARUMZYQQQOI-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.45
Rot. Bonds5

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate (PubChem CID 56632344) has the molecular formula C23H22O6S and a molecular weight of 426.49 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
PubChem CID56632344
Molecular FormulaC23H22O6S
Molecular Weight426.49 g/mol
Exact Mass426.11
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
SMILESCC1(C)OCC(COC(=O)Oc2c(-c3ccccc3)sc(-c3ccccc3)c2O)O1
InChIInChI=1S/C23H22O6S/c1-23(2)27-14-17(29-23)13-26-22(25)28-19-18(24)20(15-9-5-3-6-10-15)30-21(19)16-11-7-4-8-12-16/h3-12,17,24H,13-14H2,1-2H3
InChIKeyLJEARUMZYQQQOI-UHFFFAOYSA-N
XLogP5.45
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate (CID 56632344) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate is CC1(C)OCC(COC(=O)Oc2c(-c3ccccc3)sc(-c3ccccc3)c2O)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The InChIKey is LJEARUMZYQQQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6S/c1-23(2)27-14-17(29-23)13-26-22(25)28-19-18(24)20(15-9-5-3-6-10-15)30-21(19)16-11-7-4-8-12-16/h3-12,17,24H,13-14H2,1-2H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate has a molecular weight of 426.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate is sourced from PubChem (CID 56632344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).