3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one

C34H49NO5S — CID 166860481

IUPAC3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one
SMILESCC(CC(C)(C)C)C(C)(C)S(=O)(=O)CCCCCCCCCCOc1cc2oc(=O)c(-c3ccccc3)cc2cn1
InChIInChI=1S/C34H49NO5S/c1-26(24-33(2,3)4)34(5,6)41(37,38)21-17-12-10-8-7-9-11-16-20-39-31-23-30-28(25-35-31)22-29(32(36)40-30)27-18-14-13-15-19-27/h13-15,18-19,22-23,25-26H,7-12,16-17,20-21,24H2,1-6H3
InChIKeySJRZNJUCEFSRRC-UHFFFAOYSA-N
MW583.84 g/mol
LogP8.62
Rot. Bonds16

About 3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one

3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one (PubChem CID 166860481) has the molecular formula C34H49NO5S and a molecular weight of 583.84 g/mol. Its IUPAC name is 3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one
PubChem CID166860481
Molecular FormulaC34H49NO5S
Molecular Weight583.84 g/mol
Exact Mass583.33
IUPAC Name3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one
SMILESCC(CC(C)(C)C)C(C)(C)S(=O)(=O)CCCCCCCCCCOc1cc2oc(=O)c(-c3ccccc3)cc2cn1
InChIInChI=1S/C34H49NO5S/c1-26(24-33(2,3)4)34(5,6)41(37,38)21-17-12-10-8-7-9-11-16-20-39-31-23-30-28(25-35-31)22-29(32(36)40-30)27-18-14-13-15-19-27/h13-15,18-19,22-23,25-26H,7-12,16-17,20-21,24H2,1-6H3
InChIKeySJRZNJUCEFSRRC-UHFFFAOYSA-N
XLogP8.62
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.84
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one?
The IUPAC name of 3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one (CID 166860481) is 3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one.
What is the SMILES notation for 3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one?
The canonical SMILES for 3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one is CC(CC(C)(C)C)C(C)(C)S(=O)(=O)CCCCCCCCCCOc1cc2oc(=O)c(-c3ccccc3)cc2cn1.
What is the InChIKey of 3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one?
The InChIKey is SJRZNJUCEFSRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO5S/c1-26(24-33(2,3)4)34(5,6)41(37,38)21-17-12-10-8-7-9-11-16-20-39-31-23-30-28(25-35-31)22-29(32(36)40-30)27-18-14-13-15-19-27/h13-15,18-19,22-23,25-26H,7-12,16-17,20-21,24H2,1-6H3.
What are the key properties of 3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one?
3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one has a molecular weight of 583.84 g/mol, XLogP of 8.62, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one is sourced from PubChem (CID 166860481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).