3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid

C31H32O6S — CID 18418096

IUPAC3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid
SMILESCC1(C)OC(=O)C(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)(CCC(=O)O)C(=O)O1
InChIInChI=1S/C31H32O6S/c1-29(2)36-27(34)30(28(35)37-29,21-19-26(32)33)20-12-22-38-31(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-11,13-18H,12,19-22H2,1-2H3,(H,32,33)
InChIKeyCUDCDQSQUATGSM-UHFFFAOYSA-N
MW532.66 g/mol
LogP6.18
Rot. Bonds11

About 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid

3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid (PubChem CID 18418096) has the molecular formula C31H32O6S and a molecular weight of 532.66 g/mol. Its IUPAC name is 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid
PubChem CID18418096
Molecular FormulaC31H32O6S
Molecular Weight532.66 g/mol
Exact Mass532.19
IUPAC Name3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid
SMILESCC1(C)OC(=O)C(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)(CCC(=O)O)C(=O)O1
InChIInChI=1S/C31H32O6S/c1-29(2)36-27(34)30(28(35)37-29,21-19-26(32)33)20-12-22-38-31(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-11,13-18H,12,19-22H2,1-2H3,(H,32,33)
InChIKeyCUDCDQSQUATGSM-UHFFFAOYSA-N
XLogP6.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid?
The IUPAC name of 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid (CID 18418096) is 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid.
What is the SMILES notation for 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid?
The canonical SMILES for 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid is CC1(C)OC(=O)C(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)(CCC(=O)O)C(=O)O1.
What is the InChIKey of 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid?
The InChIKey is CUDCDQSQUATGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O6S/c1-29(2)36-27(34)30(28(35)37-29,21-19-26(32)33)20-12-22-38-31(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-11,13-18H,12,19-22H2,1-2H3,(H,32,33).
What are the key properties of 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid?
3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid has a molecular weight of 532.66 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid is sourced from PubChem (CID 18418096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).