(2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine

C20H20FNO5S — CID 134936822

IUPAC(2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine
SMILESC[C@@]1([N+](=O)[O-])[C@H]2O[C@@H](c3ccccc3)CO[C@@H]2O[C@@H](F)[C@@H]1Sc1ccccc1
InChIInChI=1S/C20H20FNO5S/c1-20(22(23)24)16-19(25-12-15(26-16)13-8-4-2-5-9-13)27-18(21)17(20)28-14-10-6-3-7-11-14/h2-11,15-19H,12H2,1H3/t15-,16+,17+,18-,19-,20-/m1/s1
InChIKeyGJMNWFCGMUPHCU-UEDNIHKISA-N
MW405.45 g/mol
LogP3.99
Rot. Bonds4

About (2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine

(2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine (PubChem CID 134936822) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is (2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine.

Molecular Properties

Compound Name(2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine
PubChem CID134936822
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Name(2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine
SMILESC[C@@]1([N+](=O)[O-])[C@H]2O[C@@H](c3ccccc3)CO[C@@H]2O[C@@H](F)[C@@H]1Sc1ccccc1
InChIInChI=1S/C20H20FNO5S/c1-20(22(23)24)16-19(25-12-15(26-16)13-8-4-2-5-9-13)27-18(21)17(20)28-14-10-6-3-7-11-14/h2-11,15-19H,12H2,1H3/t15-,16+,17+,18-,19-,20-/m1/s1
InChIKeyGJMNWFCGMUPHCU-UEDNIHKISA-N
XLogP3.99
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 90443541
(2S,4aR,6R,7S,8S,8aR)-8-methyl-8-nitro-2-phenyl-6-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxin-7-ol
CID 134878654
(2S,4aS,6R,7S,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 21586052
(4aR,6R,7S,8R,8aS)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 101084074
(4aS,6S,7R,8S,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 101084075
(4aR,6S,7R,7aS)-6-[(R)-fluoro(phenylsulfanyl)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine
CID 101084081
(4aR,6S,7R,7aS)-6-[(S)-fluoro(phenylsulfanyl)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine
CID 101084082
(4aS,6R,7S,7aR)-6-[(R)-fluoro(phenylsulfanyl)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine
CID 101084083
(4aS,6R,7S,7aR)-6-[(S)-fluoro(phenylsulfanyl)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine
CID 101084084
(6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163994854
(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 66561857
(2R,4aR,6S,7R,8S,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 66561858

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine?
The IUPAC name of (2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine (CID 134936822) is (2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine.
What is the SMILES notation for (2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine?
The canonical SMILES for (2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine is C[C@@]1([N+](=O)[O-])[C@H]2O[C@@H](c3ccccc3)CO[C@@H]2O[C@@H](F)[C@@H]1Sc1ccccc1.
What is the InChIKey of (2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine?
The InChIKey is GJMNWFCGMUPHCU-UEDNIHKISA-N. The full InChI is InChI=1S/C20H20FNO5S/c1-20(22(23)24)16-19(25-12-15(26-16)13-8-4-2-5-9-13)27-18(21)17(20)28-14-10-6-3-7-11-14/h2-11,15-19H,12H2,1H3/t15-,16+,17+,18-,19-,20-/m1/s1.
What are the key properties of (2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine?
(2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine has a molecular weight of 405.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine is sourced from PubChem (CID 134936822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).