(4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine

C29H32O7S2 — CID 101253671

IUPAC(4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESCO[C@@H]1C[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32O7S2/c1-19-9-13-23(14-10-19)37(30,31)27-25(34-3)17-22-18-35-29(21-7-5-4-6-8-21)36-26(22)28(27)38(32,33)24-15-11-20(2)12-16-24/h4-16,22,25-29H,17-18H2,1-3H3/t22-,25-,26-,27+,28+,29?/m1/s1
InChIKeyHCHYHFYLPPMHBY-PJWDHTGXSA-N
MW556.70 g/mol
LogP4.44
Rot. Bonds6

About (4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine

(4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (PubChem CID 101253671) has the molecular formula C29H32O7S2 and a molecular weight of 556.70 g/mol. Its IUPAC name is (4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
PubChem CID101253671
Molecular FormulaC29H32O7S2
Molecular Weight556.70 g/mol
Exact Mass556.16
IUPAC Name(4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESCO[C@@H]1C[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32O7S2/c1-19-9-13-23(14-10-19)37(30,31)27-25(34-3)17-22-18-35-29(21-7-5-4-6-8-21)36-26(22)28(27)38(32,33)24-15-11-20(2)12-16-24/h4-16,22,25-29H,17-18H2,1-3H3/t22-,25-,26-,27+,28+,29?/m1/s1
InChIKeyHCHYHFYLPPMHBY-PJWDHTGXSA-N
XLogP4.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine with MolForge

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Related Compounds

(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-N-propan-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 44634347
[(2R,4aS,6S,7R,8S,8aR)-6-methoxy-7-(4-methylphenyl)sulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 98547400
[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
CID 124525780
1-[(2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10742591
1-[(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10647607
(4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 102478397
[(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 98548450
[(2S,4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 71489983
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The IUPAC name of (4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (CID 101253671) is (4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.
What is the SMILES notation for (4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The canonical SMILES for (4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is CO[C@@H]1C[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The InChIKey is HCHYHFYLPPMHBY-PJWDHTGXSA-N. The full InChI is InChI=1S/C29H32O7S2/c1-19-9-13-23(14-10-19)37(30,31)27-25(34-3)17-22-18-35-29(21-7-5-4-6-8-21)36-26(22)28(27)38(32,33)24-15-11-20(2)12-16-24/h4-16,22,25-29H,17-18H2,1-3H3/t22-,25-,26-,27+,28+,29?/m1/s1.
What are the key properties of (4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
(4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine has a molecular weight of 556.70 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is sourced from PubChem (CID 101253671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).