(4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane

C37H42O6S2 — CID 10580061

IUPAC(4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane
SMILESCc1ccc([S@](=O)C[C@@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@@H](C[S@@](=O)c2ccc(C)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C37H42O6S2/c1-27-15-19-31(20-16-27)44(38)25-33(40-23-29-11-7-5-8-12-29)35-36(43-37(3,4)42-35)34(41-24-30-13-9-6-10-14-30)26-45(39)32-21-17-28(2)18-22-32/h5-22,33-36H,23-26H2,1-4H3/t33-,34-,35+,36+,44-,45-/m1/s1
InChIKeyRRPWCTIUVXXTHK-VDLNNFBTSA-N
MW646.87 g/mol
LogP6.91
Rot. Bonds14

About (4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane

(4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane (PubChem CID 10580061) has the molecular formula C37H42O6S2 and a molecular weight of 646.87 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane
PubChem CID10580061
Molecular FormulaC37H42O6S2
Molecular Weight646.87 g/mol
Exact Mass646.24
IUPAC Name(4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane
SMILESCc1ccc([S@](=O)C[C@@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@@H](C[S@@](=O)c2ccc(C)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C37H42O6S2/c1-27-15-19-31(20-16-27)44(38)25-33(40-23-29-11-7-5-8-12-29)35-36(43-37(3,4)42-35)34(41-24-30-13-9-6-10-14-30)26-45(39)32-21-17-28(2)18-22-32/h5-22,33-36H,23-26H2,1-4H3/t33-,34-,35+,36+,44-,45-/m1/s1
InChIKeyRRPWCTIUVXXTHK-VDLNNFBTSA-N
XLogP6.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane with MolForge

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Related Compounds

(4S,5S)-2,2-dimethyl-4,5-bis[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane
CID 10794279
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
CID 54327458
(1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane
CID 15946987
(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]ethanol
CID 51032132
(4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane
CID 25067943
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
(4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
CID 100924238
(2R)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 10763403
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 10892681
(2S,3S)-2-methyl-1-(4-methylphenyl)sulfinyl-5-phenylpentan-3-ol
CID 101452810

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane?
The IUPAC name of (4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane (CID 10580061) is (4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane?
The canonical SMILES for (4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane is Cc1ccc([S@](=O)C[C@@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@@H](C[S@@](=O)c2ccc(C)cc2)OCc2ccccc2)cc1.
What is the InChIKey of (4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane?
The InChIKey is RRPWCTIUVXXTHK-VDLNNFBTSA-N. The full InChI is InChI=1S/C37H42O6S2/c1-27-15-19-31(20-16-27)44(38)25-33(40-23-29-11-7-5-8-12-29)35-36(43-37(3,4)42-35)34(41-24-30-13-9-6-10-14-30)26-45(39)32-21-17-28(2)18-22-32/h5-22,33-36H,23-26H2,1-4H3/t33-,34-,35+,36+,44-,45-/m1/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane?
(4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane has a molecular weight of 646.87 g/mol, XLogP of 6.91, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane is sourced from PubChem (CID 10580061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).