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

C25H26O6S — CID 56631551

IUPAC(2,2-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
SMILESCCC1(CC)OCC(COC(=O)Oc2c(-c3ccccc3)sc(-c3ccccc3)c2O)O1
InChIInChI=1S/C25H26O6S/c1-3-25(4-2)29-16-19(31-25)15-28-24(27)30-21-20(26)22(17-11-7-5-8-12-17)32-23(21)18-13-9-6-10-14-18/h5-14,19,26H,3-4,15-16H2,1-2H3
InChIKeyRDFHGOGYVTYTMQ-UHFFFAOYSA-N
MW454.54 g/mol
LogP6.23
Rot. Bonds7

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

(2,2-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate (PubChem CID 56631551) has the molecular formula C25H26O6S and a molecular weight of 454.54 g/mol. Its IUPAC name is (2,2-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate.

Molecular Properties

Compound Name(2,2-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
PubChem CID56631551
Molecular FormulaC25H26O6S
Molecular Weight454.54 g/mol
Exact Mass454.15
IUPAC Name(2,2-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
SMILESCCC1(CC)OCC(COC(=O)Oc2c(-c3ccccc3)sc(-c3ccccc3)c2O)O1
InChIInChI=1S/C25H26O6S/c1-3-25(4-2)29-16-19(31-25)15-28-24(27)30-21-20(26)22(17-11-7-5-8-12-17)32-23(21)18-13-9-6-10-14-18/h5-14,19,26H,3-4,15-16H2,1-2H3
InChIKeyRDFHGOGYVTYTMQ-UHFFFAOYSA-N
XLogP6.23
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 56.23
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-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The IUPAC name of (2,2-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate (CID 56631551) is (2,2-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate.
What is the SMILES notation for (2,2-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The canonical SMILES for (2,2-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate is CCC1(CC)OCC(COC(=O)Oc2c(-c3ccccc3)sc(-c3ccccc3)c2O)O1.
What is the InChIKey of (2,2-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The InChIKey is RDFHGOGYVTYTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6S/c1-3-25(4-2)29-16-19(31-25)15-28-24(27)30-21-20(26)22(17-11-7-5-8-12-17)32-23(21)18-13-9-6-10-14-18/h5-14,19,26H,3-4,15-16H2,1-2H3.
What are the key properties of (2,2-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
(2,2-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate has a molecular weight of 454.54 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate is sourced from PubChem (CID 56631551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).