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

C35H34ClNO3S — CID 67396879

IUPAC6-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-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(SC)c(Cl)c2)ccc1C
InChIInChI=1S/C35H34ClNO3S/c1-23-14-16-30(37-34(23)38-2)28(27-15-17-31(41-3)29(36)21-27)20-24-18-19-35(22-24)39-32(25-10-6-4-7-11-25)33(40-35)26-12-8-5-9-13-26/h4-17,20-21,24,32-33H,18-19,22H2,1-3H3/b28-20-/t24-,32-,33-/m1/s1
InChIKeyXKTBQSJWWOOOSM-BRHQAJQRSA-N
MW584.18 g/mol
LogP9.23
Rot. Bonds7

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

6-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine (PubChem CID 67396879) has the molecular formula C35H34ClNO3S and a molecular weight of 584.18 g/mol. Its IUPAC name is 6-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine.

Molecular Properties

Compound Name6-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine
PubChem CID67396879
Molecular FormulaC35H34ClNO3S
Molecular Weight584.18 g/mol
Exact Mass583.19
IUPAC Name6-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-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(SC)c(Cl)c2)ccc1C
InChIInChI=1S/C35H34ClNO3S/c1-23-14-16-30(37-34(23)38-2)28(27-15-17-31(41-3)29(36)21-27)20-24-18-19-35(22-24)39-32(25-10-6-4-7-11-25)33(40-35)26-12-8-5-9-13-26/h4-17,20-21,24,32-33H,18-19,22H2,1-3H3/b28-20-/t24-,32-,33-/m1/s1
InChIKeyXKTBQSJWWOOOSM-BRHQAJQRSA-N
XLogP9.23
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-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-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-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-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine (CID 67396879) is 6-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-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-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-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-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-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(SC)c(Cl)c2)ccc1C.
What is the InChIKey of 6-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine?
The InChIKey is XKTBQSJWWOOOSM-BRHQAJQRSA-N. The full InChI is InChI=1S/C35H34ClNO3S/c1-23-14-16-30(37-34(23)38-2)28(27-15-17-31(41-3)29(36)21-27)20-24-18-19-35(22-24)39-32(25-10-6-4-7-11-25)33(40-35)26-12-8-5-9-13-26/h4-17,20-21,24,32-33H,18-19,22H2,1-3H3/b28-20-/t24-,32-,33-/m1/s1.
What are the key properties of 6-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine?
6-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-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 584.18 g/mol, XLogP of 9.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-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 67396879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).