2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal

C24H28O7S — CID 16743145

IUPAC2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal
SMILESCc1ccc(S(=O)(=O)CC(C=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C24H28O7S/c1-16-9-11-19(12-10-16)32(26,27)15-18(13-25)20-21(28-14-17-7-5-4-6-8-17)22-23(29-20)31-24(2,3)30-22/h4-13,18,20-23H,14-15H2,1-3H3/t18?,20-,21-,22-,23-/m1/s1
InChIKeyAZABWDUIEOEQDG-JADQAENNSA-N
MW460.55 g/mol
LogP3.05
Rot. Bonds8

About 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal

2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal (PubChem CID 16743145) has the molecular formula C24H28O7S and a molecular weight of 460.55 g/mol. Its IUPAC name is 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal.

Molecular Properties

Compound Name2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal
PubChem CID16743145
Molecular FormulaC24H28O7S
Molecular Weight460.55 g/mol
Exact Mass460.16
IUPAC Name2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal
SMILESCc1ccc(S(=O)(=O)CC(C=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C24H28O7S/c1-16-9-11-19(12-10-16)32(26,27)15-18(13-25)20-21(28-14-17-7-5-4-6-8-17)22-23(29-20)31-24(2,3)30-22/h4-13,18,20-23H,14-15H2,1-3H3/t18?,20-,21-,22-,23-/m1/s1
InChIKeyAZABWDUIEOEQDG-JADQAENNSA-N
XLogP3.05
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal with MolForge

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Related Compounds

dimethyl 2-[(1R)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate
CID 16743143
methyl (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696816
dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
CID 102295878
S-phenyl (2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate
CID 134930980
S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate
CID 134931690
5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 134979380
(3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 10477130
(3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11396298
(3aR,5R,6R,6aR)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11517596
(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11590056
(3aR,5E,6R,6aR)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethylidene]-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 11647655
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal
CID 16743144

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal?
The IUPAC name of 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal (CID 16743145) is 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal.
What is the SMILES notation for 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal?
The canonical SMILES for 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal is Cc1ccc(S(=O)(=O)CC(C=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal?
The InChIKey is AZABWDUIEOEQDG-JADQAENNSA-N. The full InChI is InChI=1S/C24H28O7S/c1-16-9-11-19(12-10-16)32(26,27)15-18(13-25)20-21(28-14-17-7-5-4-6-8-17)22-23(29-20)31-24(2,3)30-22/h4-13,18,20-23H,14-15H2,1-3H3/t18?,20-,21-,22-,23-/m1/s1.
What are the key properties of 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal?
2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal has a molecular weight of 460.55 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal is sourced from PubChem (CID 16743145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).