1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one

C27H34O6S2 — CID 10885810

IUPAC1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CCCC2(CCCC(=O)C[S@@](=O)c3ccc(C)cc3)OCCO2)cc1
InChIInChI=1S/C27H34O6S2/c1-21-7-11-25(12-8-21)34(30)19-23(28)5-3-15-27(32-17-18-33-27)16-4-6-24(29)20-35(31)26-13-9-22(2)10-14-26/h7-14H,3-6,15-20H2,1-2H3/t34-,35-/m1/s1
InChIKeySWCOMSQPNQQYQH-VSJLXWSYSA-N
MW518.70 g/mol
LogP4.44
Rot. Bonds14

About 1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one

1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one (PubChem CID 10885810) has the molecular formula C27H34O6S2 and a molecular weight of 518.70 g/mol. Its IUPAC name is 1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one.

Molecular Properties

Compound Name1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one
PubChem CID10885810
Molecular FormulaC27H34O6S2
Molecular Weight518.70 g/mol
Exact Mass518.18
IUPAC Name1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CCCC2(CCCC(=O)C[S@@](=O)c3ccc(C)cc3)OCCO2)cc1
InChIInChI=1S/C27H34O6S2/c1-21-7-11-25(12-8-21)34(30)19-23(28)5-3-15-27(32-17-18-33-27)16-4-6-24(29)20-35(31)26-13-9-22(2)10-14-26/h7-14H,3-6,15-20H2,1-2H3/t34-,35-/m1/s1
InChIKeySWCOMSQPNQQYQH-VSJLXWSYSA-N
XLogP4.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one with MolForge

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Related Compounds

9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
4-(1,3-Dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one
CID 10979362
8-[2-(4-Methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane
CID 71503841
O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate
CID 101250316
Methyl 2-[4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylsulfonyl]phenyl]acetate
CID 20197581
Methyl 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinyl]phenyl]acetate
CID 20197587
Methyl 2-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylsulfonyl]phenyl]acetate
CID 20197597
Methyl 2-[4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylsulfinyl]phenyl]acetate
CID 20197604
Methyl 2-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylsulfinyl]phenyl]acetate
CID 20197628
methyl 2-[4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinyl]phenyl]acetate
CID 53761912
methyl 2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinyl]phenyl]acetate
CID 53761913

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one?
The IUPAC name of 1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one (CID 10885810) is 1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one.
What is the SMILES notation for 1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one?
The canonical SMILES for 1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one is Cc1ccc([S@](=O)CC(=O)CCCC2(CCCC(=O)C[S@@](=O)c3ccc(C)cc3)OCCO2)cc1.
What is the InChIKey of 1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one?
The InChIKey is SWCOMSQPNQQYQH-VSJLXWSYSA-N. The full InChI is InChI=1S/C27H34O6S2/c1-21-7-11-25(12-8-21)34(30)19-23(28)5-3-15-27(32-17-18-33-27)16-4-6-24(29)20-35(31)26-13-9-22(2)10-14-26/h7-14H,3-6,15-20H2,1-2H3/t34-,35-/m1/s1.
What are the key properties of 1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one?
1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one has a molecular weight of 518.70 g/mol, XLogP of 4.44, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-methylphenyl)sulfinyl]-5-[2-[5-[(R)-(4-methylphenyl)sulfinyl]-4-oxopentyl]-1,3-dioxolan-2-yl]pentan-2-one is sourced from PubChem (CID 10885810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).