6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine

C37H37NO3S — CID 67396782

IUPAC6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine
SMILESCOc1nc(C(=C[C@H]2CCC3(C2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)c2ccc(SC3CC3)cc2)ccc1C
InChIInChI=1S/C37H37NO3S/c1-25-13-20-33(38-36(25)39-2)32(27-14-16-30(17-15-27)42-31-18-19-31)23-26-21-22-37(24-26)40-34(28-9-5-3-6-10-28)35(41-37)29-11-7-4-8-12-29/h3-17,20,23,26,31,34-35H,18-19,21-22,24H2,1-2H3/t26-,34-,35-/m1/s1
InChIKeyJFKFPKUWVNCBBA-DTTZNNBASA-N
MW575.77 g/mol
LogP9.11
Rot. Bonds8

About 6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine

6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine (PubChem CID 67396782) has the molecular formula C37H37NO3S and a molecular weight of 575.77 g/mol. Its IUPAC name is 6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine.

Molecular Properties

Compound Name6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine
PubChem CID67396782
Molecular FormulaC37H37NO3S
Molecular Weight575.77 g/mol
Exact Mass575.25
IUPAC Name6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine
SMILESCOc1nc(C(=C[C@H]2CCC3(C2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)c2ccc(SC3CC3)cc2)ccc1C
InChIInChI=1S/C37H37NO3S/c1-25-13-20-33(38-36(25)39-2)32(27-14-16-30(17-15-27)42-31-18-19-31)23-26-21-22-37(24-26)40-34(28-9-5-3-6-10-28)35(41-37)29-11-7-4-8-12-29/h3-17,20,23,26,31,34-35H,18-19,21-22,24H2,1-2H3/t26-,34-,35-/m1/s1
InChIKeyJFKFPKUWVNCBBA-DTTZNNBASA-N
XLogP9.11
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.77
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine?
The IUPAC name of 6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine (CID 67396782) is 6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine.
What is the SMILES notation for 6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine?
The canonical SMILES for 6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine is COc1nc(C(=C[C@H]2CCC3(C2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)c2ccc(SC3CC3)cc2)ccc1C.
What is the InChIKey of 6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine?
The InChIKey is JFKFPKUWVNCBBA-DTTZNNBASA-N. The full InChI is InChI=1S/C37H37NO3S/c1-25-13-20-33(38-36(25)39-2)32(27-14-16-30(17-15-27)42-31-18-19-31)23-26-21-22-37(24-26)40-34(28-9-5-3-6-10-28)35(41-37)29-11-7-4-8-12-29/h3-17,20,23,26,31,34-35H,18-19,21-22,24H2,1-2H3/t26-,34-,35-/m1/s1.
What are the key properties of 6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine?
6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine has a molecular weight of 575.77 g/mol, XLogP of 9.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-cyclopropylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine is sourced from PubChem (CID 67396782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).