(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

C20H20FNO5S — CID 101084081

IUPAC(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
SMILESC[C@]1([N+](=O)[O-])[C@@H]([C@H](F)Sc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C20H20FNO5S/c1-20(22(23)24)16-15(12-25-19(27-16)13-8-4-2-5-9-13)26-17(20)18(21)28-14-10-6-3-7-11-14/h2-11,15-19H,12H2,1H3/t15-,16-,17-,18-,19?,20-/m1/s1
InChIKeyMKSVUZUZAUUIHS-YMUIMLINSA-N
MW405.45 g/mol
LogP3.99
Rot. Bonds5

About (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

(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 (PubChem CID 101084081) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101084081
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Name(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
SMILESC[C@]1([N+](=O)[O-])[C@@H]([C@H](F)Sc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C20H20FNO5S/c1-20(22(23)24)16-15(12-25-19(27-16)13-8-4-2-5-9-13)26-17(20)18(21)28-14-10-6-3-7-11-14/h2-11,15-19H,12H2,1H3/t15-,16-,17-,18-,19?,20-/m1/s1
InChIKeyMKSVUZUZAUUIHS-YMUIMLINSA-N
XLogP3.99
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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

(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
(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,7R,7aR)-6-[fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine
CID 21586050
(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(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine
CID 101084079
(4aR,6S,7R,7aS)-6-[(S)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine
CID 101084080
(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
(4aR,6S,7R,8S,8aS)-8-methyl-8-nitro-2-phenyl-6-phenylsulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
CID 101084063

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1([N+](=O)[O-])[C@@H]([C@H](F)Sc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]21.
What is the InChIKey of (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?
The InChIKey is MKSVUZUZAUUIHS-YMUIMLINSA-N. The full InChI is InChI=1S/C20H20FNO5S/c1-20(22(23)24)16-15(12-25-19(27-16)13-8-4-2-5-9-13)26-17(20)18(21)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 (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?
(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 has a molecular weight of 405.45 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101084081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).