(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

C20H21ClO4S — CID 155570806

IUPAC(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
SMILESCC1C(O)[C@@H](Sc2cccc(Cl)c2)OC2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C20H21ClO4S/c1-12-17(22)20(26-15-9-5-8-14(21)10-15)24-16-11-23-19(25-18(12)16)13-6-3-2-4-7-13/h2-10,12,16-20,22H,11H2,1H3/t12?,16?,17?,18-,19?,20-/m1/s1
InChIKeyDALYZJRTLJUYKY-RNUHLPAMSA-N
MW392.90 g/mol
LogP4.27
Rot. Bonds3

About (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

(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 (PubChem CID 155570806) has the molecular formula C20H21ClO4S and a molecular weight of 392.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155570806
Molecular FormulaC20H21ClO4S
Molecular Weight392.90 g/mol
Exact Mass392.08
IUPAC Name(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
SMILESCC1C(O)[C@@H](Sc2cccc(Cl)c2)OC2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C20H21ClO4S/c1-12-17(22)20(26-15-9-5-8-14(21)10-15)24-16-11-23-19(25-18(12)16)13-6-3-2-4-7-13/h2-10,12,16-20,22H,11H2,1H3/t12?,16?,17?,18-,19?,20-/m1/s1
InChIKeyDALYZJRTLJUYKY-RNUHLPAMSA-N
XLogP4.27
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(6S,8S)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 118679945
(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
(6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58919175
3-[[(6R,8aR)-7-hydroxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromopyridine-2-carbonitrile
CID 155570816
(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
[(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C(O)[C@@H](Sc2cccc(Cl)c2)OC2COC(c3ccccc3)O[C@@H]21.
What is the InChIKey of (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?
The InChIKey is DALYZJRTLJUYKY-RNUHLPAMSA-N. The full InChI is InChI=1S/C20H21ClO4S/c1-12-17(22)20(26-15-9-5-8-14(21)10-15)24-16-11-23-19(25-18(12)16)13-6-3-2-4-7-13/h2-10,12,16-20,22H,11H2,1H3/t12?,16?,17?,18-,19?,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.90 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155570806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).