1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol

C28H31NO6S — CID 68825781

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol
SMILESCc1cc(COc2ccc(S(=O)(=O)CC(O)C=C3CCC4(CC3)OCCO4)cc2)c2ccccc2n1
InChIInChI=1S/C28H31NO6S/c1-20-16-22(26-4-2-3-5-27(26)29-20)18-33-24-6-8-25(9-7-24)36(31,32)19-23(30)17-21-10-12-28(13-11-21)34-14-15-35-28/h2-9,16-17,23,30H,10-15,18-19H2,1H3
InChIKeyPDFZWXGWJQRZDF-UHFFFAOYSA-N
MW509.62 g/mol
LogP4.50
Rot. Bonds7

About 1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol

1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol (PubChem CID 68825781) has the molecular formula C28H31NO6S and a molecular weight of 509.62 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol
PubChem CID68825781
Molecular FormulaC28H31NO6S
Molecular Weight509.62 g/mol
Exact Mass509.19
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol
SMILESCc1cc(COc2ccc(S(=O)(=O)CC(O)C=C3CCC4(CC3)OCCO4)cc2)c2ccccc2n1
InChIInChI=1S/C28H31NO6S/c1-20-16-22(26-4-2-3-5-27(26)29-20)18-33-24-6-8-25(9-7-24)36(31,32)19-23(30)17-21-10-12-28(13-11-21)34-14-15-35-28/h2-9,16-17,23,30H,10-15,18-19H2,1H3
InChIKeyPDFZWXGWJQRZDF-UHFFFAOYSA-N
XLogP4.50
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol (CID 68825781) is 1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol is Cc1cc(COc2ccc(S(=O)(=O)CC(O)C=C3CCC4(CC3)OCCO4)cc2)c2ccccc2n1.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol?
The InChIKey is PDFZWXGWJQRZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6S/c1-20-16-22(26-4-2-3-5-27(26)29-20)18-33-24-6-8-25(9-7-24)36(31,32)19-23(30)17-21-10-12-28(13-11-21)34-14-15-35-28/h2-9,16-17,23,30H,10-15,18-19H2,1H3.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol?
1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol has a molecular weight of 509.62 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 68825781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).