(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

C23H26O6S — CID 11590056

IUPAC(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
SMILESCc1ccc(S(=O)(=O)/C=C/[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C23H26O6S/c1-16-9-11-18(12-10-16)30(24,25)14-13-19-20(26-15-17-7-5-4-6-8-17)21-22(27-19)29-23(2,3)28-21/h4-14,19-22H,15H2,1-3H3/b14-13+/t19-,20+,21-,22-/m1/s1
InChIKeyGSRGECPGPKFSBY-COWZSFORSA-N
MW430.52 g/mol
LogP3.74
Rot. Bonds6

About (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

(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 (PubChem CID 11590056) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11590056
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)/C=C/[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C23H26O6S/c1-16-9-11-18(12-10-16)30(24,25)14-13-19-20(26-15-17-7-5-4-6-8-17)21-22(27-19)29-23(2,3)28-21/h4-14,19-22H,15H2,1-3H3/b14-13+/t19-,20+,21-,22-/m1/s1
InChIKeyGSRGECPGPKFSBY-COWZSFORSA-N
XLogP3.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(2R,5R)-3-ethenylsulfonyl-5-methoxy-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 46871914
(2R,5S)-3-ethenylsulfonyl-5-methoxy-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 46890957
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 11618925
2-(4-Methylsulfonylphenyl)-1,3-dioxolane
CID 71221830
[4-Fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614353
[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614354
[(3aR,5R,6S,6aR)-2-(2-fluorophenyl)-6-hydroxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54389832
[(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 87728337
2-[3-(4-Ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane
CID 90219977
2-[2-Fluoro-6-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolane
CID 151001741
Benzyl 2-p-toluenesulfonyl-beta-d-arabinoside
CID 240296

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S(=O)(=O)/C=C/[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is GSRGECPGPKFSBY-COWZSFORSA-N. The full InChI is InChI=1S/C23H26O6S/c1-16-9-11-18(12-10-16)30(24,25)14-13-19-20(26-15-17-7-5-4-6-8-17)21-22(27-19)29-23(2,3)28-21/h4-14,19-22H,15H2,1-3H3/b14-13+/t19-,20+,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11590056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).