(6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C20H22O4S — CID 70671187

IUPAC(6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESC[C@@H]1C(O)[C@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C20H22O4S/c1-13-17(21)20(25-15-10-6-3-7-11-15)23-16-12-22-19(24-18(13)16)14-8-4-2-5-9-14/h2-11,13,16-21H,12H2,1H3/t13-,16?,17?,18+,19?,20+/m1/s1
InChIKeyNUIRXVBKWCLTQE-LSZUAHPESA-N
MW358.46 g/mol
LogP3.61
Rot. Bonds3

About (6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 70671187) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is (6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID70671187
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name(6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESC[C@@H]1C(O)[C@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C20H22O4S/c1-13-17(21)20(25-15-10-6-3-7-11-15)23-16-12-22-19(24-18(13)16)14-8-4-2-5-9-14/h2-11,13,16-21H,12H2,1H3/t13-,16?,17?,18+,19?,20+/m1/s1
InChIKeyNUIRXVBKWCLTQE-LSZUAHPESA-N
XLogP3.61
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

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Launch Full Analysis

Related Compounds

(6R,8R,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 130187925
(6R,8aR)-6-(3-chlorophenyl)sulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 155570806
(6S,8S)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 118679945
[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11338605
[(4aR,6S,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 101342251
(2R,4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11567191
[(4aR,6S,7R,8R,8aS)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 102438610
(6R,8aR)-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 155570929
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11924200
(4aR,6R,7S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 90110876
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101203467
(6S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 91328636

Frequently Asked Questions

What is the IUPAC name of (6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 70671187) is (6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is C[C@@H]1C(O)[C@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@H]21.
What is the InChIKey of (6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is NUIRXVBKWCLTQE-LSZUAHPESA-N. The full InChI is InChI=1S/C20H22O4S/c1-13-17(21)20(25-15-10-6-3-7-11-15)23-16-12-22-19(24-18(13)16)14-8-4-2-5-9-14/h2-11,13,16-21H,12H2,1H3/t13-,16?,17?,18+,19?,20+/m1/s1.
What are the key properties of (6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 358.46 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 70671187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).