(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

C20H21NO6S — CID 134878654

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

About (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

(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 (PubChem CID 134878654) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134878654
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name(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
SMILESC[C@]1([N+](=O)[O-])[C@H](O)[C@@H](Sc2ccccc2)O[C@H]2OC[C@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C20H21NO6S/c1-20(21(23)24)16(22)19(28-14-10-6-3-7-11-14)27-18-17(20)26-15(12-25-18)13-8-4-2-5-9-13/h2-11,15-19,22H,12H2,1H3/t15-,16-,17+,18-,19-,20+/m1/s1
InChIKeyMVNZVXLLCPSNIB-FFDFYAMSSA-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 (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 with MolForge

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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
(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694
(2R,4aR,6S,7R,8R,8aR)-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 16111083
(2R,4aR,6S,7S,8R,8aR)-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 16111105
(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
6-(4-Methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 4090970

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1([N+](=O)[O-])[C@H](O)[C@@H](Sc2ccccc2)O[C@H]2OC[C@H](c3ccccc3)O[C@@H]21.
What is the InChIKey of (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?
The InChIKey is MVNZVXLLCPSNIB-FFDFYAMSSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-20(21(23)24)16(22)19(28-14-10-6-3-7-11-14)27-18-17(20)26-15(12-25-18)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 (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?
(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 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 (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 is sourced from PubChem (CID 134878654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).