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

C18H24O7S — CID 16743665

IUPAC2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(C=O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H24O7S/c1-11-5-7-13(8-6-11)26(20,21)10-12(9-19)14-15(22-4)16-17(23-14)25-18(2,3)24-16/h5-9,12,14-17H,10H2,1-4H3/t12?,14-,15+,16-,17-/m1/s1
InChIKeyHNMXNQCJESMUBH-SXLMRFEMSA-N
MW384.45 g/mol
LogP1.48
Rot. Bonds6

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

2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal (PubChem CID 16743665) has the molecular formula C18H24O7S and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal.

Molecular Properties

Compound Name2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal
PubChem CID16743665
Molecular FormulaC18H24O7S
Molecular Weight384.45 g/mol
Exact Mass384.12
IUPAC Name2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(C=O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H24O7S/c1-11-5-7-13(8-6-11)26(20,21)10-12(9-19)14-15(22-4)16-17(23-14)25-18(2,3)24-16/h5-9,12,14-17H,10H2,1-4H3/t12?,14-,15+,16-,17-/m1/s1
InChIKeyHNMXNQCJESMUBH-SXLMRFEMSA-N
XLogP1.48
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 102418613
2-Benzylsulfinyl-1-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethanone
CID 339833
1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 101205340
methyl (3R)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 139090940
Ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate
CID 14462742
2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 130354928
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 146291502
2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde
CID 146294529
(2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde
CID 146294530
2-[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 146505227
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-2-yl]acetaldehyde
CID 161518502
2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde
CID 167099081

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal?
The IUPAC name of 2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal (CID 16743665) is 2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-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,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal?
The canonical SMILES for 2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(C=O)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal?
The InChIKey is HNMXNQCJESMUBH-SXLMRFEMSA-N. The full InChI is InChI=1S/C18H24O7S/c1-11-5-7-13(8-6-11)26(20,21)10-12(9-19)14-15(22-4)16-17(23-14)25-18(2,3)24-16/h5-9,12,14-17H,10H2,1-4H3/t12?,14-,15+,16-,17-/m1/s1.
What are the key properties of 2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal?
2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal has a molecular weight of 384.45 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal is sourced from PubChem (CID 16743665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).