(1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane

C21H24O6S — CID 44634211

IUPAC(1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane
SMILESCO[C@H]1O[C@@H]2CO[C@H]1[C@@H](S(=O)(=O)c1ccc(C)cc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C21H24O6S/c1-14-8-10-16(11-9-14)28(22,23)20-18(25-12-15-6-4-3-5-7-15)17-13-26-19(20)21(24-2)27-17/h3-11,17-21H,12-13H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyNUNCIIUARGIIOU-MJCUULBUSA-N
MW404.48 g/mol
LogP2.49
Rot. Bonds6

About (1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane

(1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane (PubChem CID 44634211) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is (1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane
PubChem CID44634211
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Name(1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane
SMILESCO[C@H]1O[C@@H]2CO[C@H]1[C@@H](S(=O)(=O)c1ccc(C)cc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C21H24O6S/c1-14-8-10-16(11-9-14)28(22,23)20-18(25-12-15-6-4-3-5-7-15)17-13-26-19(20)21(24-2)27-17/h3-11,17-21H,12-13H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyNUNCIIUARGIIOU-MJCUULBUSA-N
XLogP2.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4,6-O-benzylidene-2,3-bis-O-((4-methylphenyl)sulfonyl)hexopyranoside
CID 360949
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
Orthobenzoic acid, p-(methylsulfonyl)-, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol
CID 175738
[4-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-phenyl-1,3-dioxan-5-yl] methanesulfonate
CID 251716
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
4,6-di-O-acetyl-2-O-tosyl-myo-inositol 1,3,5-orthobenzoate
CID 139060699
[2-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 242993
[8-(Hydroxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl 4-methylbenzenesulfonate
CID 345996
[(4aR,7S,8S,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
CID 21765600
2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane
CID 59141073
(6-Ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 72773025
(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane?
The IUPAC name of (1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane (CID 44634211) is (1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for (1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane?
The canonical SMILES for (1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane is CO[C@H]1O[C@@H]2CO[C@H]1[C@@H](S(=O)(=O)c1ccc(C)cc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane?
The InChIKey is NUNCIIUARGIIOU-MJCUULBUSA-N. The full InChI is InChI=1S/C21H24O6S/c1-14-8-10-16(11-9-14)28(22,23)20-18(25-12-15-6-4-3-5-7-15)17-13-26-19(20)21(24-2)27-17/h3-11,17-21H,12-13H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane?
(1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane has a molecular weight of 404.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 44634211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).