(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

C20H21NO6S — CID 101084063

IUPAC(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
SMILESC[C@@]1([N+](=O)[O-])[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H](Sc2ccccc2)[C@@H]1O
InChIInChI=1S/C20H21NO6S/c1-20(21(23)24)16(22)19(28-14-10-6-3-7-11-14)26-15-12-25-18(27-17(15)20)13-8-4-2-5-9-13/h2-11,15-19,22H,12H2,1H3/t15-,16+,17-,18?,19+,20+/m1/s1
InChIKeyPLUJSMCUQZCCNY-RIWVPFHESA-N
MW403.46 g/mol
LogP3.01
Rot. Bonds4

About (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

(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 (PubChem CID 101084063) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101084063
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name(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
SMILESC[C@@]1([N+](=O)[O-])[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H](Sc2ccccc2)[C@@H]1O
InChIInChI=1S/C20H21NO6S/c1-20(21(23)24)16(22)19(28-14-10-6-3-7-11-14)26-15-12-25-18(27-17(15)20)13-8-4-2-5-9-13/h2-11,15-19,22H,12H2,1H3/t15-,16+,17-,18?,19+,20+/m1/s1
InChIKeyPLUJSMCUQZCCNY-RIWVPFHESA-N
XLogP3.01
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1([N+](=O)[O-])[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H](Sc2ccccc2)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is PLUJSMCUQZCCNY-RIWVPFHESA-N. The full InChI is InChI=1S/C20H21NO6S/c1-20(21(23)24)16(22)19(28-14-10-6-3-7-11-14)26-15-12-25-18(27-17(15)20)13-8-4-2-5-9-13/h2-11,15-19,22H,12H2,1H3/t15-,16+,17-,18?,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101084063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).