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

C20H19BrN2O4S — CID 155570816

IUPAC3-[[(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
SMILESCC1C(O)[C@@H](Sc2cc(Br)cnc2C#N)OC2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C20H19BrN2O4S/c1-11-17(24)20(28-16-7-13(21)9-23-14(16)8-22)26-15-10-25-19(27-18(11)15)12-5-3-2-4-6-12/h2-7,9,11,15,17-20,24H,10H2,1H3/t11?,15?,17?,18-,19?,20-/m1/s1
InChIKeyVMJGCZNTRBACJC-SWRFKFNKSA-N
MW463.35 g/mol
LogP3.64
Rot. Bonds3

About 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

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 (PubChem CID 155570816) has the molecular formula C20H19BrN2O4S and a molecular weight of 463.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID155570816
Molecular FormulaC20H19BrN2O4S
Molecular Weight463.35 g/mol
Exact Mass462.02
IUPAC Name3-[[(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
SMILESCC1C(O)[C@@H](Sc2cc(Br)cnc2C#N)OC2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C20H19BrN2O4S/c1-11-17(24)20(28-16-7-13(21)9-23-14(16)8-22)26-15-10-25-19(27-18(11)15)12-5-3-2-4-6-12/h2-7,9,11,15,17-20,24H,10H2,1H3/t11?,15?,17?,18-,19?,20-/m1/s1
InChIKeyVMJGCZNTRBACJC-SWRFKFNKSA-N
XLogP3.64
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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,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
(6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 162700035
(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,8aR)-6-[2-(2,5-dibromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174020467
(4aR,6S,7R,8R,8aR)-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102277949
(6S,8S)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 118679945
(4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 175239137
(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,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,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine
CID 166587095

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(O)[C@@H](Sc2cc(Br)cnc2C#N)OC2COC(c3ccccc3)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is VMJGCZNTRBACJC-SWRFKFNKSA-N. The full InChI is InChI=1S/C20H19BrN2O4S/c1-11-17(24)20(28-16-7-13(21)9-23-14(16)8-22)26-15-10-25-19(27-18(11)15)12-5-3-2-4-6-12/h2-7,9,11,15,17-20,24H,10H2,1H3/t11?,15?,17?,18-,19?,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 463.35 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155570816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).