(4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide

C12H14O6S — CID 89332638

IUPAC(4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide
SMILESC[C@H]1OS(=O)(=O)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C12H14O6S/c1-8-11-10(18-19(13,14)17-8)7-15-12(16-11)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-,10?,11+,12?/m1/s1
InChIKeyVBBFASDFVXZVPO-JZLCVZKOSA-N
MW286.31 g/mol
LogP1.15
Rot. Bonds1

About (4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide

(4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide (PubChem CID 89332638) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is (4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide.

Molecular Properties

Compound Name(4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide
PubChem CID89332638
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Name(4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide
SMILESC[C@H]1OS(=O)(=O)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C12H14O6S/c1-8-11-10(18-19(13,14)17-8)7-15-12(16-11)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-,10?,11+,12?/m1/s1
InChIKeyVBBFASDFVXZVPO-JZLCVZKOSA-N
XLogP1.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide with MolForge

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Related Compounds

(2S,4aR,7R,8R,8aR)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11414442
(2R,4R,5R,7R,10R)-5-methyl-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 118103900
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 58060694
(4aR)-8-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide
CID 59911486
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 630953
(2R,4aR,7S,8R)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58060719
(2R,4aR,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 143765691
4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 4094030
(2S,4aR,7R,7aR)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11207085

Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide?
The IUPAC name of (4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide (CID 89332638) is (4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide.
What is the SMILES notation for (4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide?
The canonical SMILES for (4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide is C[C@H]1OS(=O)(=O)OC2COC(c3ccccc3)O[C@H]21.
What is the InChIKey of (4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide?
The InChIKey is VBBFASDFVXZVPO-JZLCVZKOSA-N. The full InChI is InChI=1S/C12H14O6S/c1-8-11-10(18-19(13,14)17-8)7-15-12(16-11)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-,10?,11+,12?/m1/s1.
What are the key properties of (4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide?
(4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide has a molecular weight of 286.31 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide is sourced from PubChem (CID 89332638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).