(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane

C28H38O3S — CID 135019233

IUPAC(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane
SMILESCCCCCC/C=C\[C@@H](Sc1ccccc1)C1OC(C)(C)O[C@H]1COCc1ccccc1
InChIInChI=1S/C28H38O3S/c1-4-5-6-7-8-15-20-26(32-24-18-13-10-14-19-24)27-25(30-28(2,3)31-27)22-29-21-23-16-11-9-12-17-23/h9-20,25-27H,4-8,21-22H2,1-3H3/b20-15-/t25-,26+,27?/m0/s1
InChIKeyAFLQVYSWIYQWOT-FTTNFWNGSA-N
MW454.68 g/mol
LogP7.41
Rot. Bonds13

About (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane

(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane (PubChem CID 135019233) has the molecular formula C28H38O3S and a molecular weight of 454.68 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane
PubChem CID135019233
Molecular FormulaC28H38O3S
Molecular Weight454.68 g/mol
Exact Mass454.25
IUPAC Name(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane
SMILESCCCCCC/C=C\[C@@H](Sc1ccccc1)C1OC(C)(C)O[C@H]1COCc1ccccc1
InChIInChI=1S/C28H38O3S/c1-4-5-6-7-8-15-20-26(32-24-18-13-10-14-19-24)27-25(30-28(2,3)31-27)22-29-21-23-16-11-9-12-17-23/h9-20,25-27H,4-8,21-22H2,1-3H3/b20-15-/t25-,26+,27?/m0/s1
InChIKeyAFLQVYSWIYQWOT-FTTNFWNGSA-N
XLogP7.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane with MolForge

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Related Compounds

Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate
CID 11369948
2,3,5-tri-O-benzyl-1,4-dideoxy-1,4-epithio-D-arabinitol
CID 10645810
2-Phenyl-2-{1,1,2-trifluoro-2-[(p-tolyl)sulfanyl]ethyl}-1,3-dioxolane
CID 172052528
1,2-Bis(phenylmethoxy)-3-phenylthiopropane
CID 4573537
(4S,5S)-2,2-dimethyl-4-[(E)-2-phenylethenyl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11313344
[(2-Ethoxy-2-phenylethyl)sulfanyl]benzene
CID 13207462
2,5-dideoxy-2,5-epithio-1,3:4,6-bis-O-[(R)-phenylmethylene]-L-iditol
CID 10066859
1-Phenylmethoxy-3-phenylsulfanylpropan-2-ol
CID 11300310
2-(4-Methylsulfanylphenyl)-1,3-dioxolane
CID 55256041
(3R,6R)-2-methyl-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 134865883
(2,2-Diphenyl-1,3-dioxolan-4-yl)methyl-dimethylsulfanium perchlorate
CID 76315656

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane?
The IUPAC name of (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane (CID 135019233) is (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane.
What is the SMILES notation for (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane?
The canonical SMILES for (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane is CCCCCC/C=C\[C@@H](Sc1ccccc1)C1OC(C)(C)O[C@H]1COCc1ccccc1.
What is the InChIKey of (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane?
The InChIKey is AFLQVYSWIYQWOT-FTTNFWNGSA-N. The full InChI is InChI=1S/C28H38O3S/c1-4-5-6-7-8-15-20-26(32-24-18-13-10-14-19-24)27-25(30-28(2,3)31-27)22-29-21-23-16-11-9-12-17-23/h9-20,25-27H,4-8,21-22H2,1-3H3/b20-15-/t25-,26+,27?/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane?
(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane has a molecular weight of 454.68 g/mol, XLogP of 7.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane is sourced from PubChem (CID 135019233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).