3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one

C33H37O4S+ — CID 140692086

IUPAC3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one
SMILESCCCOc1ccc2cc(Oc3ccc(C(=O)C([S+]4CCOCC4)C(C)(C)C)c4ccccc34)ccc2c1
InChIInChI=1S/C33H37O4S/c1-5-16-36-25-12-10-24-22-26(13-11-23(24)21-25)37-30-15-14-29(27-8-6-7-9-28(27)30)31(34)32(33(2,3)4)38-19-17-35-18-20-38/h6-15,21-22,32H,5,16-20H2,1-4H3/q+1
InChIKeyZEXAEEIZWNLZBD-UHFFFAOYSA-N
MW529.72 g/mol
LogP7.82
Rot. Bonds8

About 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one

3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one (PubChem CID 140692086) has the molecular formula C33H37O4S+ and a molecular weight of 529.72 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one
PubChem CID140692086
Molecular FormulaC33H37O4S+
Molecular Weight529.72 g/mol
Exact Mass529.24
IUPAC Name3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one
SMILESCCCOc1ccc2cc(Oc3ccc(C(=O)C([S+]4CCOCC4)C(C)(C)C)c4ccccc34)ccc2c1
InChIInChI=1S/C33H37O4S/c1-5-16-36-25-12-10-24-22-26(13-11-23(24)21-25)37-30-15-14-29(27-8-6-7-9-28(27)30)31(34)32(33(2,3)4)38-19-17-35-18-20-38/h6-15,21-22,32H,5,16-20H2,1-4H3/q+1
InChIKeyZEXAEEIZWNLZBD-UHFFFAOYSA-N
XLogP7.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one (CID 140692086) is 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one is CCCOc1ccc2cc(Oc3ccc(C(=O)C([S+]4CCOCC4)C(C)(C)C)c4ccccc34)ccc2c1.
What is the InChIKey of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one?
The InChIKey is ZEXAEEIZWNLZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37O4S/c1-5-16-36-25-12-10-24-22-26(13-11-23(24)21-25)37-30-15-14-29(27-8-6-7-9-28(27)30)31(34)32(33(2,3)4)38-19-17-35-18-20-38/h6-15,21-22,32H,5,16-20H2,1-4H3/q+1.
What are the key properties of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one?
3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one has a molecular weight of 529.72 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one is sourced from PubChem (CID 140692086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).